BEM2 software

Warning

Some software in the list below may require an additional licence and may not be generally available to all PLGrid users.

Important

The UI-GUI service aims to enable users to interact with applications on the access machine (UI) in graphical mode. This can be useful when pre-processing data before calculations or visualising results for analysis is required (read more). The UI-GUI can be accessed by activating the appropriate service.

abinit

ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT) . ABINIT can calculate molecules, nanostructures and solids with any chemical composition, and comes with several complete and robust tables of atomic potentials.

Versions:

Module	Default
module load abinit/8.10.3-intel-2020b	✅

autodock

Versions:

Module	Default
module load autodock/4.2.6	✅

autodock_vina

Versions:

Module	Default
module load autodock_vina/1.1.2	✅

bagel

Versions:

Module	Default
module load bagel/2023-02-24	✅

dalton

Versions:

Module	Default
module load dalton/2020-gcc10.2.0	✅

JasPer

JasPer is a software toolkit for the handling of image data.

Versions:

Module	Default
module load JasPer/4.0.0-iimpi-2021a	✅
module load JasPer/2.0.33-GCCcore-11.3.0	✅
module load JasPer/2.0.33-GCCcore-11.2.0
module load JasPer/2.0.33-GCCcore-10.3.0
module load JasPer/2.0.28-GCCcore-10.3.0
module load JasPer/2.0.24-GCCcore-10.2.0
module load JasPer/2.0.14-GCCcore-9.3.0
module load JasPer/2.0.14-GCCcore-8.3.0

jdk

Versions:

Module	Default
module load jdk/17.0.2	✅
module load jdk/11.0.10+9

mumax

GPU-accelerated micromagnetic simulation program.

Versions:

Module	Default
module load mumax/3.10_linux_cuda11.0	✅

relion

Versions:

Module	Default
module load relion/3.1.3-core-foss-2021a	✅

wrf

The Weather Research and Forecasting (WRF) Model is a next-generation mesoscale numerical weather prediction system designed to serve both operational forecasting and atmospheric research needs.

Versions:

Module	Default
module load wrf/4.3-foss-2021a-dmpar	✅
module load wrf/4.3-chem-foss-2021a-dmpar-O1
module load wrf/4.3-chem-foss-2021a-dmpar

abaqus

Versions:

Module	Default
module load abaqus/2023	✅
module load abaqus/2022
module load abaqus/2021

AMS

This is Amsterdam Modeling Suite (AMS) 2020.103, formerly ADF.

Versions:

Module	Default
module load AMS/2022.103	✅
module load AMS/2021.102
module load AMS/2020.103

2022r2

Versions:

Module	Default
module load ansys/2022r2/workbench	✅
module load ansys/2022r2/fluent
module load ansys/2022r2/core
module load ansys/2022r2/cfx

2023r1

Versions:

Module	Default
module load ansys/2023r1/workbench	✅
module load ansys/2023r1/fluent
module load ansys/2023r1/core
module load ansys/2023r1/cfx

ansys

Versions:

Module	Default
module load ansys/workbench-2022r1	✅
module load ansys/fluent-2022r1
module load ansys/core-2022r1
module load ansys/cfx-2022r1

CASTEP

materials modelling code.

Versions:

Module	Default
module load CASTEP/castep-17.2	✅

cfour

Versions:

Module	Default
module load cfour/2.1-intel2022a-serial	✅
module load cfour/2.1

comsol

COMSOL Multiphysics is licensed physics software for Finite Elemen Method. Using many physics in one model is possible. Memory usage is divided if using more many nodes.

Versions:

Module	Default
module load comsol/6.1	✅
module load comsol/6.0
module load comsol/5.6

cpmd

Versions:

Module	Default
module load cpmd/4.3	✅

crystal

Versions:

Module	Default
module load crystal/17_1.0.2-intel_2022a	✅

gaussian

Gaussian provides state-of-the-art capabilities for electronic structure modeling. Gaussian 09 is licensed for a wide variety of computer systems. All versions of Gaussian 09 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience. This is the official gaussian AVX2 build.

Versions:

Module	Default
module load gaussian/16.C.01-single_core	✅
module load gaussian/16.C.01

lumerical

Versions:

Module	Default
module load lumerical/v212	✅

Mathematica

Versions:

Module	Default
module load Mathematica/13.0.1	✅
module load Mathematica/12.3.0

matlab

Versions:

Module	Default
module load matlab/R2022b_pwr
module load matlab/R2022b_old
module load matlab/R2021a

molpro

Versions:

Module	Default
module load molpro/2022.2.3	✅

nbo

Versions:

Module	Default
module load nbo/6-intel-2022a-g16c01	✅
module load nbo/6-intel-2022a

oneclient

Versions:

Module	Default
module load oneclient/20.02.18	✅
module load oneclient/20.02.17

s3fs

Versions:

Module	Default
module load s3fs/1.91	✅

SPRKKR

Versions:

Module	Default
module load SPRKKR/8.6.0	✅

turbomole

Versions:

Module	Default
module load turbomole/7.6	✅

VASP

Versions:

Module	Default
module load VASP/6.4.0-intel2022a	✅
module load VASP/6.2.0-intel2021a
module load VASP/5.4.4-intel2021a

xTB

Versions:

Module	Default
module load xTB/6.5.0	✅

ABINIT

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis.

Versions:

Module	Default
module load ABINIT/9.6.2-intel-2022a
module load ABINIT/9.6.2-intel-2021b
module load ABINIT/9.6.2-intel-2021a
module load ABINIT/9.4.2-foss-2021a
module load ABINIT/9.4.1-intel-2020b
module load ABINIT/9.10.3-intel-2022a	✅

ACTC

ACTC converts independent triangles into triangle strips or fans.

Versions:

Module	Default
module load ACTC/1.1-GCCcore-11.3.0	✅
module load ACTC/1.1-GCCcore-10.2.0

alsa-lib

The Advanced Linux Sound Architecture (ALSA) provides audio and MIDI functionality to the Linux operating system.

Versions:

Module	Default
module load alsa-lib/1.2.8-GCCcore-11.3.0	✅

Amber

Amber (originally Assisted Model Building with Energy Refinement) is software for performing molecular dynamics and structure prediction.

Versions:

Module	Default
module load Amber/22.0-foss-2021b-AmberTools-22.3-CUDA-11.4.1	✅

AmberTools

AmberTools consists of several independently developed packages that work well by themselves, and with Amber itself. The suite can also be used to carry out complete molecular dynamics simulations, with either explicit water or generalized Born solvent models.

Versions:

Module	Default
module load AmberTools/22.3-foss-2021b	✅

ANTLR

ANTLR, ANother Tool for Language Recognition, (formerly PCCTS) is a language tool that provides a framework for constructing recognizers, compilers, and translators from grammatical descriptions containing Java, C#, C++, or Python actions.

Versions:

Module	Default
module load ANTLR/2.7.7-GCCcore-10.3.0-Java-11	✅

archspec

A library for detecting, labeling, and reasoning about microarchitectures

Versions:

Module	Default
module load archspec/0.1.3-GCCcore-11.2.0	✅
module load archspec/0.1.0-GCCcore-9.3.0-Python-3.8.2

ASE

ASE is a python package providing an open source Atomic Simulation Environment in the Python scripting language. From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations in C of functions in ASE. ASE uses it automatically when installed.

Versions:

Module	Default
module load ASE/3.22.1-intel-2022a	✅

at-spi2-atk

AT-SPI 2 toolkit bridge

Versions:

Module	Default
module load at-spi2-atk/2.38.0-GCCcore-11.3.0	✅
module load at-spi2-atk/2.38.0-GCCcore-10.3.0
module load at-spi2-atk/2.34.2-GCCcore-9.3.0

at-spi2-core

Assistive Technology Service Provider Interface.

Versions:

Module	Default
module load at-spi2-core/2.44.1-GCCcore-11.3.0	✅
module load at-spi2-core/2.40.2-GCCcore-10.3.0
module load at-spi2-core/2.36.0-GCCcore-9.3.0

ATK

ATK provides the set of accessibility interfaces that are implemented by other toolkits and applications. Using the ATK interfaces, accessibility tools have full access to view and control running applications.

Versions:

Module	Default
module load ATK/2.38.0-GCCcore-11.3.0	✅
module load ATK/2.36.0-GCCcore-9.3.0
module load ATK/2.36.0-GCCcore-10.3.0

Autoconf

Autoconf is an extensible package of M4 macros that produce shell scripts to automatically configure software source code packages. These scripts can adapt the packages to many kinds of UNIX-like systems without manual user intervention. Autoconf creates a configuration script for a package from a template file that lists the operating system features that the package can use, in the form of M4 macro calls.

Versions:

Module	Default
module load Autoconf/2.71-GCCcore-12.2.0	✅
module load Autoconf/2.71-GCCcore-11.3.0
module load Autoconf/2.71-GCCcore-11.2.0
module load Autoconf/2.71-GCCcore-10.3.0
module load Autoconf/2.69-GCCcore-9.3.0
module load Autoconf/2.69-GCCcore-8.3.0
module load Autoconf/2.69-GCCcore-8.2.0
module load Autoconf/2.69-GCCcore-7.3.0
module load Autoconf/2.69-GCCcore-10.2.0
module load Autoconf/2.69

Automake

Automake: GNU Standards-compliant Makefile generator

Versions:

Module	Default
module load Automake/1.16.5-GCCcore-12.2.0	✅
module load Automake/1.16.5-GCCcore-11.3.0
module load Automake/1.16.4-GCCcore-11.2.0
module load Automake/1.16.3-GCCcore-10.3.0
module load Automake/1.16.2-GCCcore-10.2.0
module load Automake/1.16.1-GCCcore-9.3.0
module load Automake/1.16.1-GCCcore-8.3.0
module load Automake/1.16.1-GCCcore-8.2.0
module load Automake/1.16.1-GCCcore-7.3.0

Autotools

This bundle collect the standard GNU build tools: Autoconf, Automake and libtool

Versions:

Module	Default
module load Autotools/20220317-GCCcore-12.2.0	✅
module load Autotools/20220317-GCCcore-11.3.0
module load Autotools/20210726-GCCcore-11.2.0
module load Autotools/20210128-GCCcore-10.3.0
module load Autotools/20200321-GCCcore-10.2.0
module load Autotools/20180311-GCCcore-9.3.0
module load Autotools/20180311-GCCcore-8.3.0
module load Autotools/20180311-GCCcore-8.2.0
module load Autotools/20180311-GCCcore-7.3.0

Avogadro2

Avogadro is an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Versions:

Module	Default
module load Avogadro2/1.97.0-linux-x86_64	✅

Bazel

Bazel is a build tool that builds code quickly and reliably. It is used to build the majority of Google's software.

Versions:

Module	Default
module load Bazel/3.7.2-GCCcore-10.3.0	✅
module load Bazel/3.7.2-GCCcore-10.2.0

beagle-lib

beagle-lib is a high-performance library that can perform the core calculations at the heart of most Bayesian and Maximum Likelihood phylogenetics packages.

Versions:

Module	Default
module load beagle-lib/4.0.0-GCC-11.3.0	✅
module load beagle-lib/3.1.2-iccifort-2019.1.144-GCC-8.2.0-2.31.1
module load beagle-lib/3.1.2-GCC-9.3.0

BeautifulSoup

Beautiful Soup is a Python library designed for quick turnaround projects like screen-scraping.

Versions:

Module	Default
module load BeautifulSoup/4.10.0-GCCcore-11.3.0	✅

binutils

binutils: GNU binary utilities

Versions:

Module	Default
module load binutils/2.40	✅
module load binutils/2.39-GCCcore-12.2.0
module load binutils/2.39
module load binutils/2.38-GCCcore-11.3.0
module load binutils/2.38-GCCcore-10.3.0
module load binutils/2.38
module load binutils/2.37-GCCcore-11.2.0
module load binutils/2.37
module load binutils/2.36.1-GCCcore-11.3.0
module load binutils/2.36.1-GCCcore-10.3.0
module load binutils/2.36.1
module load binutils/2.35-GCCcore-10.2.0
module load binutils/2.35
module load binutils/2.34-GCCcore-9.3.0
module load binutils/2.34
module load binutils/2.32-GCCcore-9.2.0
module load binutils/2.32-GCCcore-8.3.0
module load binutils/2.32
module load binutils/2.31.1-GCCcore-8.2.0
module load binutils/2.31.1
module load binutils/2.30-GCCcore-7.3.0
module load binutils/2.30
module load binutils/2.28
module load binutils/2.27
module load binutils/2.26

biogeme

Biogeme is a open source Python package designed for the maximum likelihood estimation of parametric models in general, with a special emphasis on discrete choice models.

Versions:

Module	Default
module load biogeme/3.2.10-foss-2022a	✅

Bison

Bison is a general-purpose parser generator that converts an annotated context-free grammar into a deterministic LR or generalized LR (GLR) parser employing LALR(1) parser tables.

Versions:

Module	Default
module load Bison/3.8.2-GCCcore-12.2.0	✅
module load Bison/3.8.2-GCCcore-11.3.0
module load Bison/3.8.2-GCCcore-10.3.0
module load Bison/3.8.2
module load Bison/3.7.6-GCCcore-11.3.0
module load Bison/3.7.6-GCCcore-11.2.0
module load Bison/3.7.6-GCCcore-10.3.0
module load Bison/3.7.6
module load Bison/3.7.1-GCCcore-10.2.0
module load Bison/3.7.1
module load Bison/3.5.3-GCCcore-9.3.0
module load Bison/3.5.3
module load Bison/3.3.2-GCCcore-9.2.0
module load Bison/3.3.2-GCCcore-8.3.0
module load Bison/3.3.2
module load Bison/3.0.5-GCCcore-8.2.0
module load Bison/3.0.5-GCCcore-7.3.0
module load Bison/3.0.5
module load Bison/3.0.4-GCCcore-7.3.0
module load Bison/3.0.4

BLIS

BLIS is a portable software framework for instantiating high-performance BLAS-like dense linear algebra libraries.

Versions:

Module	Default
module load BLIS/0.9.0-GCC-12.2.0	✅
module load BLIS/0.9.0-GCC-11.3.0
module load BLIS/0.8.1-GCC-11.2.0
module load BLIS/0.8.1-GCC-10.3.0

Boost

Boost provides free peer-reviewed portable C++ source libraries.

Versions:

Module	Default
module load Boost/1.79.0-GCC-11.3.0	✅
module load Boost/1.77.0-intel-compilers-2021.4.0
module load Boost/1.77.0-GCC-11.2.0
module load Boost/1.76.0-intel-compilers-2021.2.0
module load Boost/1.76.0-GCC-10.3.0
module load Boost/1.74.0-GCC-10.2.0
module load Boost/1.72.0-iimpi-2020a
module load Boost/1.71.0-iimpi-2019b
module load Boost/1.70.0-gompi-2019a
module load Boost/1.68.0-foss-2019a

Brotli

Brotli is a generic-purpose lossless compression algorithm that compresses data using a combination of a modern variant of the LZ77 algorithm, Huffman coding and 2nd order context modeling, with a compression ratio comparable to the best currently available general-purpose compression methods. It is similar in speed with deflate but offers more dense compression. The specification of the Brotli Compressed Data Format is defined in RFC 7932.

Versions:

Module	Default
module load Brotli/1.0.9-GCCcore-12.2.0	✅
module load Brotli/1.0.9-GCCcore-11.3.0
module load Brotli/1.0.9-GCCcore-11.2.0
module load Brotli/1.0.9-GCCcore-10.2.0

byacc

Berkeley Yacc (byacc) is generally conceded to be the best yacc variant available. In contrast to bison, it is written to avoid dependencies upon a particular compiler.

Versions:

Module	Default
module load byacc/20170709-GCCcore-10.3.0	✅

bzip2

bzip2 is a freely available, patent free, high-quality data compressor. It typically compresses files to within 10% to 15% of the best available techniques (the PPM family of statistical compressors), whilst being around twice as fast at compression and six times faster at decompression.

Versions:

Module	Default
module load bzip2/1.0.8-GCCcore-9.3.0
module load bzip2/1.0.8-GCCcore-8.3.0
module load bzip2/1.0.8-GCCcore-12.2.0	✅
module load bzip2/1.0.8-GCCcore-11.3.0
module load bzip2/1.0.8-GCCcore-11.2.0
module load bzip2/1.0.8-GCCcore-10.3.0
module load bzip2/1.0.8-GCCcore-10.2.0
module load bzip2/1.0.6-GCCcore-8.2.0
module load bzip2/1.0.6-GCCcore-7.3.0
module load bzip2/1.0.6

cairo

Cairo is a 2D graphics library with support for multiple output devices. Currently supported output targets include the X Window System (via both Xlib and XCB), Quartz, Win32, image buffers, PostScript, PDF, and SVG file output. Experimental backends include OpenGL, BeOS, OS/2, and DirectFB

Versions:

Module	Default
module load cairo/1.17.4-GCCcore-11.3.0	✅
module load cairo/1.16.0-GCCcore-9.3.0
module load cairo/1.16.0-GCCcore-11.2.0
module load cairo/1.16.0-GCCcore-10.3.0

CFITSIO

CFITSIO is a library of C and Fortran subroutines for reading and writing data files in FITS (Flexible Image Transport System) data format.

Versions:

Module	Default
module load CFITSIO/4.2.0-GCCcore-12.2.0	✅
module load CFITSIO/4.2.0-GCCcore-11.3.0

CGAL

The goal of the CGAL Open Source Project is to provide easy access to efficient and reliable geometric algorithms in the form of a C++ library.

Versions:

Module	Default
module load CGAL/4.14.3-gompi-2022a	✅
module load CGAL/4.14.3-gompi-2021b
module load CGAL/4.14.3-gompi-2021a

Check

Check is a unit testing framework for C. It features a simple interface for defining unit tests, putting little in the way of the developer. Tests are run in a separate address space, so both assertion failures and code errors that cause segmentation faults or other signals can be caught. Test results are reportable in the following: Subunit, TAP, XML, and a generic logging format.

Versions:

Module	Default
module load Check/0.15.2-GCCcore-10.2.0	✅

CheMPS2

CheMPS2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry.

Versions:

Module	Default
module load CheMPS2/1.8.9-intel-2021a	✅
module load CheMPS2/1.8.9-intel-2019b
module load CheMPS2/1.8.9-foss-2019a

Clang

C, C++, Objective-C compiler, based on LLVM. Does not include C++ standard library -- use libstdc++ from GCC.

Versions:

Module	Default
module load Clang/13.0.1-GCCcore-11.3.0	✅

CMake

CMake, the cross-platform, open-source build system. CMake is a family of tools designed to build, test and package software.

Versions:

Module	Default
module load CMake/3.24.3-GCCcore-12.2.0	✅
module load CMake/3.24.3-GCCcore-11.3.0
module load CMake/3.23.1-GCCcore-11.3.0
module load CMake/3.23.1-GCCcore-10.3.0
module load CMake/3.22.1-GCCcore-11.2.0
module load CMake/3.21.1-GCCcore-11.2.0
module load CMake/3.20.1-GCCcore-11.3.0
module load CMake/3.20.1-GCCcore-10.3.0
module load CMake/3.18.4-GCCcore-10.2.0
module load CMake/3.16.4-GCCcore-9.3.0
module load CMake/3.15.3-GCCcore-8.3.0
module load CMake/3.13.3-GCCcore-8.2.0
module load CMake/3.12.1-GCCcore-7.3.0
module load CMake/3.11.4-GCCcore-7.3.0

CP2K

CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.

Versions:

Module	Default
module load CP2K/8.1-foss-2020b	✅

CPPE

CPPE is an open-source, light-weight C++ and Python library for Polarizable Embedding (PE)1,2 calculations. It provides an easy-to-use API to implement PE for ground-state self-consistent field (SCF) calculations and post-SCF methods. A convenient Python interface is also available.

Versions:

Module	Default
module load CPPE/0.3.1-GCC-11.3.0	✅

cppy

A small C++ header library which makes it easier to write Python extension modules. The primary feature is a PyObject smart pointer which automatically handles reference counting and provides convenience methods for performing common object operations.

Versions:

Module	Default
module load cppy/1.2.1-GCCcore-11.3.0	✅
module load cppy/1.1.0-GCCcore-11.2.0

CREST

CREST is an utility/driver program for the xtb program. Originally it was designed as conformer sampling program, hence the abbreviation Conformer–Rotamer Ensemble Sampling Tool, but now offers also some utility functions for calculations with the GFNn–xTB methods. Generally the program functions as an IO based OMP scheduler (i.e., calculations are performed by the xtb program) and tool for the creation and analysation of structure ensembles.

Versions:

Module	Default
module load CREST/2.11-intel-2021a	✅

CUDA

CUDA (formerly Compute Unified Device Architecture) is a parallel computing platform and programming model created by NVIDIA and implemented by the graphics processing units (GPUs) that they produce. CUDA gives developers access to the virtual instruction set and memory of the parallel computational elements in CUDA GPUs.

Versions:

Module	Default
module load CUDA/11.7.0	✅
module load CUDA/11.4.1
module load CUDA/11.3.1
module load CUDA/11.1.1-iccifort-2020.4.304
module load CUDA/11.1.1-GCC-10.2.0
module load CUDA/11.0.2-GCC-9.3.0
module load CUDA/10.1.243-GCC-8.3.0
module load CUDA/10.1.105-GCC-8.2.0-2.31.1

CUDAcore

CUDA (formerly Compute Unified Device Architecture) is a parallel computing platform and programming model created by NVIDIA and implemented by the graphics processing units (GPUs) that they produce. CUDA gives developers access to the virtual instruction set and memory of the parallel computational elements in CUDA GPUs.

Versions:

Module	Default
module load CUDAcore/11.1.1	✅
module load CUDAcore/11.0.2

cuDNN

The NVIDIA CUDA Deep Neural Network library (cuDNN) is a GPU-accelerated library of primitives for deep neural networks.

Versions:

Module	Default
module load cuDNN/8.0.4.30-CUDA-11.1.1	✅

CuPy

CuPy is an open-source array library accelerated with NVIDIA CUDA.

Versions:

Module	Default
module load CuPy/8.5.0-fosscuda-2020b	✅

cURL

libcurl is a free and easy-to-use client-side URL transfer library, supporting DICT, FILE, FTP, FTPS, Gopher, HTTP, HTTPS, IMAP, IMAPS, LDAP, LDAPS, POP3, POP3S, RTMP, RTSP, SCP, SFTP, SMTP, SMTPS, Telnet and TFTP. libcurl supports SSL certificates, HTTP POST, HTTP PUT, FTP uploading, HTTP form based upload, proxies, cookies, user+password authentication (Basic, Digest, NTLM, Negotiate, Kerberos), file transfer resume, http proxy tunneling and more.

Versions:

Module	Default
module load cURL/7.86.0-GCCcore-12.2.0	✅
module load cURL/7.83.0-GCCcore-11.3.0
module load cURL/7.83.0-GCCcore-10.3.0
module load cURL/7.78.0-GCCcore-11.2.0
module load cURL/7.76.0-GCCcore-11.3.0
module load cURL/7.76.0-GCCcore-10.3.0
module load cURL/7.72.0-GCCcore-10.2.0
module load cURL/7.69.1-GCCcore-9.3.0
module load cURL/7.66.0-GCCcore-8.3.0
module load cURL/7.63.0-GCCcore-8.2.0
module load cURL/7.60.0-GCCcore-7.3.0

cuTENSOR

The cuTENSOR Library is a GPU-accelerated tensor linear algebra library providing tensor contraction, reduction and elementwise operations.

Versions:

Module	Default
module load cuTENSOR/1.2.2.5-CUDA-11.1.1	✅

Cython

Cython is an optimising static compiler for both the Python programming language and the extended Cython programming language (based on Pyrex).

Versions:

Module	Default
module load Cython/0.29.22-GCCcore-10.2.0	✅

Dalton

The Dalton code is a powerful tool for a wide range of molecular properties at different levels of theory. Any published work arising from use of one of the Dalton2016 programs must acknowledge that by a proper reference, https://www.daltonprogram.org/www/citation.html.

Versions:

Module	Default
module load Dalton/2020.0-foss-2021a	✅

DB

Berkeley DB enables the development of custom data management solutions, without the overhead traditionally associated with such custom projects.

Versions:

Module	Default
module load DB/18.1.40-GCCcore-12.2.0	✅
module load DB/18.1.40-GCCcore-11.3.0
module load DB/18.1.40-GCCcore-11.2.0
module load DB/18.1.40-GCCcore-10.3.0
module load DB/18.1.40-GCCcore-10.2.0
module load DB/18.1.32-GCCcore-9.3.0
module load DB/18.1.32-GCCcore-8.3.0
module load DB/18.1.32-GCCcore-8.2.0

DBus

D-Bus is a message bus system, a simple way for applications to talk to one another. In addition to interprocess communication, D-Bus helps coordinate process lifecycle; it makes it simple and reliable to code a "single instance" application or daemon, and to launch applications and daemons on demand when their services are needed.

Versions:

Module	Default
module load DBus/1.14.0-GCCcore-11.3.0	✅
module load DBus/1.13.18-GCCcore-11.2.0
module load DBus/1.13.18-GCCcore-10.3.0
module load DBus/1.13.18-GCCcore-10.2.0
module load DBus/1.13.12-GCCcore-9.3.0
module load DBus/1.13.12-GCCcore-8.3.0

deepdiff

DeepDiff: Deep Difference of dictionaries, iterables and almost any other object recursively.

Versions:

Module	Default
module load deepdiff/5.0.2-GCCcore-8.3.0-Python-3.7.4	✅
module load deepdiff/4.0.6-GCCcore-8.2.0-Python-3.7.2

DIRAC

DIRAC: Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations

Versions:

Module	Default
module load DIRAC/22.0-foss-2021a	✅
module load DIRAC/19.0-intel-2020a-Python-2.7.18-int64

dotNET-SDK

.NET is a free, cross-platform, open source developer platform for building many different types of applications.

Versions:

Module	Default
module load dotNET-SDK/3.1.300-linux-x64	✅

double-conversion

Efficient binary-decimal and decimal-binary conversion routines for IEEE doubles.

Versions:

Module	Default
module load double-conversion/3.2.0-GCCcore-11.3.0	✅
module load double-conversion/3.1.5-GCCcore-9.3.0
module load double-conversion/3.1.5-GCCcore-11.2.0
module load double-conversion/3.1.5-GCCcore-10.3.0
module load double-conversion/3.1.5-GCCcore-10.2.0
module load double-conversion/3.1.4-GCCcore-8.3.0

Doxygen

Doxygen is a documentation system for C++, C, Java, Objective-C, Python, IDL (Corba and Microsoft flavors), Fortran, VHDL, PHP, C#, and to some extent D.

Versions:

Module	Default
module load Doxygen/1.9.5-GCCcore-12.2.0	✅
module load Doxygen/1.9.4-GCCcore-11.3.0
module load Doxygen/1.9.1-GCCcore-11.2.0
module load Doxygen/1.9.1-GCCcore-10.3.0
module load Doxygen/1.8.20-GCCcore-10.2.0
module load Doxygen/1.8.17-GCCcore-9.3.0
module load Doxygen/1.8.16-GCCcore-8.3.0

EasyBuild

EasyBuild is a software build and installation framework written in Python that allows you to install software in a structured, repeatable and robust way.

Versions:

Module	Default
module load EasyBuild/4.8.1	✅
module load EasyBuild/4.8.0
module load EasyBuild/4.7.2
module load EasyBuild/4.7.1
module load EasyBuild/4.7.0
module load EasyBuild/4.6.2
module load EasyBuild/4.6.1
module load EasyBuild/4.6.0
module load EasyBuild/4.5.5
module load EasyBuild/4.5.4
module load EasyBuild/4.5.3
module load EasyBuild/4.5.2
module load EasyBuild/4.4.2
module load EasyBuild/4.4.1

Eigen

Eigen is a C++ template library for linear algebra: matrices, vectors, numerical solvers, and related algorithms.

Versions:

Module	Default
module load Eigen/3.4.0-GCCcore-12.2.0	✅
module load Eigen/3.4.0-GCCcore-11.3.0
module load Eigen/3.4.0-GCCcore-11.2.0
module load Eigen/3.3.9-GCCcore-11.2.0
module load Eigen/3.3.9-GCCcore-10.3.0
module load Eigen/3.3.8-GCCcore-10.2.0
module load Eigen/3.3.7-GCCcore-9.3.0
module load Eigen/3.3.7

elfutils

The elfutils project provides libraries and tools for ELF files and DWARF data.

Versions:

Module	Default
module load elfutils/0.187-GCCcore-11.3.0	✅
module load elfutils/0.185-GCCcore-10.3.0

Elk

An all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research and Training Network, the code is designed to be as simple as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably.

Versions:

Module	Default
module load Elk/6.3.2-intel-2019b	✅

ELPA

Eigenvalue SoLvers for Petaflop-Applications .

Versions:

Module	Default
module load ELPA/2022.05.001-intel-2022b	✅
module load ELPA/2021.11.001-intel-2022a
module load ELPA/2021.05.001-intel-2021a
module load ELPA/2019.11.001-intel-2020a
module load ELPA/2019.11.001-foss-2020a

ESMF

The Earth System Modeling Framework (ESMF) is a suite of software tools for developing high-performance, multi-component Earth science modeling applications.

Versions:

Module	Default
module load ESMF/8.1.1-foss-2021a	✅

expat

Expat is an XML parser library written in C. It is a stream-oriented parser in which an application registers handlers for things the parser might find in the XML document (like start tags)

Versions:

Module	Default
module load expat/2.4.9-GCCcore-12.2.0	✅
module load expat/2.4.8-GCCcore-11.3.0
module load expat/2.4.1-GCCcore-11.2.0
module load expat/2.2.9-GCCcore-9.3.0
module load expat/2.2.9-GCCcore-10.3.0
module load expat/2.2.9-GCCcore-10.2.0
module load expat/2.2.7-GCCcore-8.3.0
module load expat/2.2.6-GCCcore-8.2.0
module load expat/2.2.5-GCCcore-7.3.0

expecttest

This library implements expect tests (also known as "golden" tests). Expect tests are a method of writing tests where instead of hard-coding the expected output of a test, you run the test to get the output, and the test framework automatically populates the expected output. If the output of the test changes, you can rerun the test with the environment variable EXPECTTEST_ACCEPT=1 to automatically update the expected output.

Versions:

Module	Default
module load expecttest/0.1.3-GCCcore-11.3.0	✅

FDS

Fire Dynamics Simulator (FDS) is a large-eddy simulation (LES) code for low-speed flows, with an emphasis on smoke and heat transport from fires.

Versions:

Module	Default
module load FDS/6.7.6-intel-2020b	✅

FFmpeg

A complete, cross-platform solution to record, convert and stream audio and video.

Versions:

Module	Default
module load FFmpeg/4.4.2-GCCcore-11.3.0	✅
module load FFmpeg/4.3.2-GCCcore-11.3.0
module load FFmpeg/4.3.2-GCCcore-11.2.0
module load FFmpeg/4.3.2-GCCcore-10.3.0
module load FFmpeg/4.2.2-GCCcore-9.3.0
module load FFmpeg/4.2.1-GCCcore-8.3.0

FFTW.MPI

FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size, and of both real and complex data.

Versions:

Module	Default
module load FFTW.MPI/3.3.10-gompi-2022a	✅

FFTW

FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size, and of both real and complex data.

Versions:

Module	Default
module load FFTW/3.3.9-intel-2021a
module load FFTW/3.3.9-gompi-2021a
module load FFTW/3.3.8-intel-2020b
module load FFTW/3.3.8-intel-2020a
module load FFTW/3.3.8-gompic-2020b
module load FFTW/3.3.8-gompic-2019b
module load FFTW/3.3.8-gompi-2020b
module load FFTW/3.3.8-gompi-2020a
module load FFTW/3.3.8-gompi-2019b
module load FFTW/3.3.8-gompi-2019a
module load FFTW/3.3.8-gompi-2018b
module load FFTW/3.3.10-gompi-2021b	✅
module load FFTW/3.3.10-GCC-12.2.0
module load FFTW/3.3.10-GCC-11.3.0

FLAC

FLAC stands for Free Lossless Audio Codec, an audio format similar to MP3, but lossless, meaning that audio is compressed in FLAC without any loss in quality.

Versions:

Module	Default
module load FLAC/1.3.4-GCCcore-11.3.0	✅
module load FLAC/1.3.3-GCCcore-10.3.0

Flask

Flask is a lightweight WSGI web application framework. It is designed to make getting started quick and easy, with the ability to scale up to complex applications. This module includes the Flask extensions: Flask-Cors

Versions:

Module	Default
module load Flask/2.2.2-GCCcore-11.3.0	✅

flatbuffers-python

Python Flatbuffers runtime library.

Versions:

Module	Default
module load flatbuffers-python/1.12-GCCcore-10.2.0	✅

flatbuffers

FlatBuffers: Memory Efficient Serialization Library

Versions:

Module	Default
module load flatbuffers/1.12.0-GCCcore-10.2.0	✅

flex

Flex (Fast Lexical Analyzer) is a tool for generating scanners. A scanner, sometimes called a tokenizer, is a program which recognizes lexical patterns in text.

Versions:

Module	Default
module load flex/2.6.4-GCCcore-9.3.0
module load flex/2.6.4-GCCcore-9.2.0
module load flex/2.6.4-GCCcore-8.3.0
module load flex/2.6.4-GCCcore-8.2.0
module load flex/2.6.4-GCCcore-7.3.0
module load flex/2.6.4-GCCcore-12.2.0	✅
module load flex/2.6.4-GCCcore-11.3.0
module load flex/2.6.4-GCCcore-11.2.0
module load flex/2.6.4-GCCcore-10.3.0
module load flex/2.6.4-GCCcore-10.2.0
module load flex/2.6.4
module load flex/2.6.3
module load flex/2.6.0

FlexiBLAS

FlexiBLAS is a wrapper library that enables the exchange of the BLAS and LAPACK implementation used by a program without recompiling or relinking it.

Versions:

Module	Default
module load FlexiBLAS/3.2.1-GCC-12.2.0	✅
module load FlexiBLAS/3.2.0-GCC-11.3.0
module load FlexiBLAS/3.0.4-GCC-11.2.0
module load FlexiBLAS/3.0.4-GCC-10.3.0

FLTK

FLTK is a cross-platform C++ GUI toolkit for UNIX/Linux (X11), Microsoft Windows, and MacOS X. FLTK provides modern GUI functionality without the bloat and supports 3D graphics via OpenGL and its built-in GLUT emulation.

Versions:

Module	Default
module load FLTK/1.3.8-GCCcore-11.3.0	✅
module load FLTK/1.3.5-GCCcore-10.2.0

fontconfig

Fontconfig is a library designed to provide system-wide font configuration, customization and application access.

Versions:

Module	Default
module load fontconfig/2.14.1-GCCcore-12.2.0	✅
module load fontconfig/2.14.0-GCCcore-11.3.0
module load fontconfig/2.13.94-GCCcore-11.2.0
module load fontconfig/2.13.93-GCCcore-10.3.0
module load fontconfig/2.13.92-GCCcore-9.3.0
module load fontconfig/2.13.92-GCCcore-10.2.0
module load fontconfig/2.13.1-GCCcore-8.3.0

foss

GNU Compiler Collection (GCC) based compiler toolchain, including OpenMPI for MPI support, OpenBLAS (BLAS and LAPACK support), FFTW and ScaLAPACK.

Versions:

Module	Default
module load foss/2022a	✅
module load foss/2021b
module load foss/2021a
module load foss/2020b
module load foss/2020a
module load foss/2019b
module load foss/2019a
module load foss/2018b

fosscuda

GCC based compiler toolchain with CUDA support, and including OpenMPI for MPI support, OpenBLAS (BLAS and LAPACK support), FFTW and ScaLAPACK.

Versions:

Module	Default
module load fosscuda/2020b	✅
module load fosscuda/2019b

freeglut

freeglut is a completely OpenSourced alternative to the OpenGL Utility Toolkit (GLUT) library.

Versions:

Module	Default
module load freeglut/3.4.0-GCCcore-12.2.0	✅
module load freeglut/3.2.2-GCCcore-11.3.0
module load freeglut/3.2.1-GCCcore-11.2.0

freetype

FreeType 2 is a software font engine that is designed to be small, efficient, highly customizable, and portable while capable of producing high-quality output (glyph images). It can be used in graphics libraries, display servers, font conversion tools, text image generation tools, and many other products as well.

Versions:

Module	Default
module load freetype/2.12.1-GCCcore-12.2.0	✅
module load freetype/2.12.1-GCCcore-11.3.0
module load freetype/2.11.0-GCCcore-11.2.0
module load freetype/2.10.4-GCCcore-10.3.0
module load freetype/2.10.3-GCCcore-10.2.0
module load freetype/2.10.1-GCCcore-9.3.0
module load freetype/2.10.1-GCCcore-8.3.0

FriBidi

The Free Implementation of the Unicode Bidirectional Algorithm.

Versions:

Module	Default
module load FriBidi/1.0.9-GCCcore-9.3.0
module load FriBidi/1.0.5-GCCcore-8.3.0
module load FriBidi/1.0.12-GCCcore-11.3.0	✅
module load FriBidi/1.0.10-GCCcore-11.2.0
module load FriBidi/1.0.10-GCCcore-10.3.0

g2clib

Library contains GRIB2 encoder/decoder ('C' version).

Versions:

Module	Default
module load g2clib/1.6.3-GCCcore-10.3.0	✅

g2lib

Library contains GRIB2 encoder/decoder and search/indexing routines.

Versions:

Module	Default
module load g2lib/3.2.0-GCCcore-10.3.0	✅

gc

The Boehm-Demers-Weiser conservative garbage collector can be used as a garbage collecting replacement for C malloc or C++ new.

Versions:

Module	Default
module load gc/7.6.12-GCCcore-9.3.0	✅

GCC

The GNU Compiler Collection includes front ends for C, C++, Objective-C, Fortran, Java, and Ada, as well as libraries for these languages (libstdc++, libgcj,...).

Versions:

Module	Default
module load GCC/9.3.0
module load GCC/8.3.0
module load GCC/8.2.0-2.31.1
module load GCC/7.3.0-2.30
module load GCC/12.2.0	✅
module load GCC/11.3.0
module load GCC/11.2.0
module load GCC/10.3.0
module load GCC/10.2.0

GCCcore

The GNU Compiler Collection includes front ends for C, C++, Objective-C, Fortran, Java, and Ada, as well as libraries for these languages (libstdc++, libgcj,...).

Versions:

Module	Default
module load GCCcore/9.3.0
module load GCCcore/9.2.0
module load GCCcore/8.3.0
module load GCCcore/8.2.0
module load GCCcore/7.3.0
module load GCCcore/12.2.0	✅
module load GCCcore/11.3.0
module load GCCcore/11.2.0
module load GCCcore/10.3.0
module load GCCcore/10.2.0

gcccuda

GNU Compiler Collection (GCC) based compiler toolchain, along with CUDA toolkit.

Versions:

Module	Default
module load gcccuda/2020b	✅
module load gcccuda/2019b
module load gcccuda/2019a

GDAL

GDAL is a translator library for raster geospatial data formats that is released under an X/MIT style Open Source license by the Open Source Geospatial Foundation. As a library, it presents a single abstract data model to the calling application for all supported formats. It also comes with a variety of useful commandline utilities for data translation and processing.

Versions:

Module	Default
module load GDAL/3.5.0-foss-2022a	✅
module load GDAL/3.3.0-foss-2021a

Gdk-Pixbuf

The Gdk Pixbuf is a toolkit for image loading and pixel buffer manipulation. It is used by GTK+ 2 and GTK+ 3 to load and manipulate images. In the past it was distributed as part of GTK+ 2 but it was split off into a separate package in preparation for the change to GTK+ 3.

Versions:

Module	Default
module load Gdk-Pixbuf/2.42.8-GCCcore-11.3.0	✅
module load Gdk-Pixbuf/2.42.6-GCCcore-10.3.0
module load Gdk-Pixbuf/2.40.0-GCCcore-9.3.0

GDRCopy

A low-latency GPU memory copy library based on NVIDIA GPUDirect RDMA technology.

Versions:

Module	Default
module load GDRCopy/2.3-GCCcore-11.2.0	✅
module load GDRCopy/2.1-GCCcore-10.2.0-CUDA-11.1.1

GEOS

GEOS (Geometry Engine - Open Source) is a C++ port of the Java Topology Suite (JTS)

Versions:

Module	Default
module load GEOS/3.9.1-GCC-10.3.0
module load GEOS/3.10.3-GCC-11.3.0	✅

gettext

GNU 'gettext' is an important step for the GNU Translation Project, as it is an asset on which we may build many other steps. This package offers to programmers, translators, and even users, a well integrated set of tools and documentation

Versions:

Module	Default
module load gettext/0.21.1-GCCcore-12.2.0	✅
module load gettext/0.21.1
module load gettext/0.21-GCCcore-11.3.0
module load gettext/0.21-GCCcore-11.2.0
module load gettext/0.21-GCCcore-10.3.0
module load gettext/0.21-GCCcore-10.2.0
module load gettext/0.21
module load gettext/0.20.1-GCCcore-9.3.0
module load gettext/0.20.1-GCCcore-8.3.0
module load gettext/0.20.1
module load gettext/0.19.8.1

gfbf

GNU Compiler Collection (GCC) based compiler toolchain, including FlexiBLAS (BLAS and LAPACK support) and (serial) FFTW.

Versions:

Module	Default
module load gfbf/2022b	✅

Ghostscript

Ghostscript is a versatile processor for PostScript data with the ability to render PostScript to different targets. It used to be part of the cups printing stack, but is no longer used for that.

Versions:

Module	Default
module load Ghostscript/9.56.1-GCCcore-11.3.0	✅
module load Ghostscript/9.54.0-GCCcore-10.3.0

giflib

giflib is a library for reading and writing gif images. It is API and ABI compatible with libungif which was in wide use while the LZW compression algorithm was patented.

Versions:

Module	Default
module load giflib/5.2.1-GCCcore-10.2.0	✅

git

Git is a free and open source distributed version control system designed to handle everything from small to very large projects with speed and efficiency.

Versions:

Module	Default
module load git/2.38.1-GCCcore-12.2.0-nodocs	✅
module load git/2.36.0-GCCcore-11.3.0-nodocs
module load git/2.33.1-GCCcore-11.2.0-nodocs
module load git/2.32.0-GCCcore-10.3.0-nodocs
module load git/2.28.0-GCCcore-10.2.0-nodocs

GL2PS

GL2PS: an OpenGL to PostScript printing library

Versions:

Module	Default
module load GL2PS/1.4.2-GCCcore-12.2.0	✅
module load GL2PS/1.4.2-GCCcore-11.3.0

glew

The OpenGL Extension Wrangler Library (GLEW) is a cross-platform open-source C/C++ extension loading library. GLEW provides efficient run-time mechanisms for determining which OpenGL extensions are supported on the target platform.

Versions:

Module	Default
module load glew/2.1.0-GCCcore-10.2.0	✅

GLib

GLib is one of the base libraries of the GTK+ project

Versions:

Module	Default
module load GLib/2.72.1-GCCcore-11.3.0	✅
module load GLib/2.69.1-GCCcore-11.2.0
module load GLib/2.68.2-GCCcore-10.3.0
module load GLib/2.66.1-GCCcore-10.2.0
module load GLib/2.64.1-GCCcore-9.3.0
module load GLib/2.62.0-GCCcore-8.3.0

GLM

OpenGL Mathematics (GLM) is a header only C++ mathematics library for graphics software based on the OpenGL Shading Language (GLSL) specifications.

Versions:

Module	Default
module load GLM/0.9.9.8-GCCcore-10.2.0	✅

GlobalArrays

Global Arrays (GA) is a Partitioned Global Address Space (PGAS) programming model

Versions:

Module	Default
module load GlobalArrays/5.8.1-intel-2022a	✅
module load GlobalArrays/5.8-intel-2021a
module load GlobalArrays/5.8-intel-2020a
module load GlobalArrays/5.7.2-intel-2019b-peigs

GLPK

The GLPK (GNU Linear Programming Kit) package is intended for solving large-scale linear programming (LP), mixed integer programming (MIP), and other related problems. It is a set of routines written in ANSI C and organized in the form of a callable library.

Versions:

Module	Default
module load GLPK/5.0-GCCcore-11.3.0	✅
module load GLPK/5.0-GCCcore-10.3.0

GMP

GMP is a free library for arbitrary precision arithmetic, operating on signed integers, rational numbers, and floating point numbers.

Versions:

Module	Default
module load GMP/6.2.1-GCCcore-12.2.0	✅
module load GMP/6.2.1-GCCcore-11.3.0
module load GMP/6.2.1-GCCcore-11.2.0
module load GMP/6.2.1-GCCcore-10.3.0
module load GMP/6.2.0-GCCcore-9.3.0
module load GMP/6.2.0-GCCcore-10.2.0
module load GMP/6.1.2-GCCcore-8.3.0
module load GMP/6.1.2-GCCcore-8.2.0
module load GMP/6.1.2-GCCcore-7.3.0

gmpy2

GMP/MPIR, MPFR, and MPC interface to Python 2.6+ and 3.x

Versions:

Module	Default
module load gmpy2/2.1.2-GCC-11.3.0	✅

gnuplot

Portable interactive, function plotting utility

Versions:

Module	Default
module load gnuplot/5.4.2-GCCcore-11.3.0	✅
module load gnuplot/5.4.2-GCCcore-11.2.0
module load gnuplot/5.4.2-GCCcore-10.3.0

Go

Go is an open source programming language that makes it easy to build simple, reliable, and efficient software.

Versions:

Module	Default
module load Go/1.18.3	✅
module load Go/1.17.3

GObject-Introspection

GObject introspection is a middleware layer between C libraries (using GObject) and language bindings. The C library can be scanned at compile time and generate a metadata file, in addition to the actual native C library. Then at runtime, language bindings can read this metadata and automatically provide bindings to call into the C library.

Versions:

Module	Default
module load GObject-Introspection/1.72.0-GCCcore-11.3.0	✅
module load GObject-Introspection/1.68.0-GCCcore-11.2.0
module load GObject-Introspection/1.68.0-GCCcore-10.3.0
module load GObject-Introspection/1.64.0-GCCcore-9.3.0-Python-3.8.2

gomkl

GNU Compiler Collection (GCC) based compiler toolchain with OpenMPI and MKL

Versions:

Module	Default
module load gomkl/2022a	✅

gompi

GNU Compiler Collection (GCC) based compiler toolchain, including OpenMPI for MPI support.

Versions:

Module	Default
module load gompi/2022a	✅
module load gompi/2021b
module load gompi/2021a
module load gompi/2020b
module load gompi/2020a
module load gompi/2019b
module load gompi/2019a
module load gompi/2018b

gompic

GNU Compiler Collection (GCC) based compiler toolchain along with CUDA toolkit, including OpenMPI for MPI support with CUDA features enabled.

Versions:

Module	Default
module load gompic/2020b	✅
module load gompic/2019b
module load gompic/2019a

googletest

Google's framework for writing C++ tests on a variety of platforms

Versions:

Module	Default
module load googletest/1.11.0-GCCcore-11.3.0	✅

gperf

GNU gperf is a perfect hash function generator. For a given list of strings, it produces a hash function and hash table, in form of C or C++ code, for looking up a value depending on the input string. The hash function is perfect, which means that the hash table has no collisions, and the hash table lookup needs a single string comparison only.

Versions:

Module	Default
module load gperf/3.1-GCCcore-9.3.0
module load gperf/3.1-GCCcore-8.3.0
module load gperf/3.1-GCCcore-12.2.0	✅
module load gperf/3.1-GCCcore-11.3.0
module load gperf/3.1-GCCcore-11.2.0
module load gperf/3.1-GCCcore-10.3.0
module load gperf/3.1-GCCcore-10.2.0

graphite2

Graphite is a "smart font" system developed specifically to handle the complexities of lesser-known languages of the world.

Versions:

Module	Default
module load graphite2/1.3.14-GCCcore-11.3.0	✅
module load graphite2/1.3.14-GCCcore-11.2.0

groff

Groff (GNU troff) is a typesetting system that reads plain text mixed with formatting commands and produces formatted output.

Versions:

Module	Default
module load groff/1.22.4-GCCcore-9.3.0
module load groff/1.22.4-GCCcore-8.3.0
module load groff/1.22.4-GCCcore-12.2.0	✅
module load groff/1.22.4-GCCcore-11.3.0
module load groff/1.22.4-GCCcore-11.2.0
module load groff/1.22.4-GCCcore-10.3.0
module load groff/1.22.4-GCCcore-10.2.0

GROMACS

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. This is a CPU only build, containing both MPI and threadMPI builds.

Versions:

Module	Default
module load GROMACS/2021.2-fosscuda-2020b	✅
module load GROMACS/2021-foss-2020b
module load GROMACS/2018.3-foss-2018b

GSL

The GNU Scientific Library (GSL) is a numerical library for C and C++ programmers. The library provides a wide range of mathematical routines such as random number generators, special functions and least-squares fitting.

Versions:

Module	Default
module load GSL/2.7-GCC-12.2.0	✅
module load GSL/2.7-GCC-11.3.0
module load GSL/2.7-GCC-11.2.0
module load GSL/2.7-GCC-10.3.0
module load GSL/2.6-iccifort-2020.1.217
module load GSL/2.6-GCC-10.2.0

GTK+

GTK+ is the primary library used to construct user interfaces in GNOME. It provides all the user interface controls, or widgets, used in a common graphical application. Its object-oriented API allows you to construct user interfaces without dealing with the low-level details of drawing and device interaction.

Versions:

Module	Default
module load GTK+/3.24.17-GCCcore-9.3.0	✅

GTK2

The GTK+ 2 package contains libraries used for creating graphical user interfaces for applications.

Versions:

Module	Default
module load GTK2/2.24.33-GCCcore-11.3.0	✅

GTK3

GTK+ is the primary library used to construct user interfaces in GNOME. It provides all the user interface controls, or widgets, used in a common graphical application. Its object-oriented API allows you to construct user interfaces without dealing with the low-level details of drawing and device interaction.

Versions:

Module	Default
module load GTK3/3.24.33-GCCcore-11.3.0	✅
module load GTK3/3.24.29-GCCcore-10.3.0

Guile

Guile is a programming language, designed to help programmers create flexible applications that can be extended by users or other programmers with plug-ins, modules, or scripts.

Versions:

Module	Default
module load Guile/1.8.8-GCCcore-9.3.0	✅

gzip

gzip (GNU zip) is a popular data compression program as a replacement for compress

Versions:

Module	Default
module load gzip/1.12-GCCcore-12.2.0	✅
module load gzip/1.12-GCCcore-11.3.0
module load gzip/1.10-GCCcore-9.3.0
module load gzip/1.10-GCCcore-11.2.0
module load gzip/1.10-GCCcore-10.3.0
module load gzip/1.10-GCCcore-10.2.0

h5py

HDF5 for Python (h5py) is a general-purpose Python interface to the Hierarchical Data Format library, version 5. HDF5 is a versatile, mature scientific software library designed for the fast, flexible storage of enormous amounts of data.

Versions:

Module	Default
module load h5py/3.7.0-foss-2022a	✅
module load h5py/3.1.0-foss-2020b
module load h5py/2.10.0-intel-2020a-Python-3.8.2
module load h5py/2.10.0-intel-2020a-Python-2.7.18

HarfBuzz

HarfBuzz is an OpenType text shaping engine.

Versions:

Module	Default
module load HarfBuzz/4.2.1-GCCcore-11.3.0	✅
module load HarfBuzz/2.8.2-GCCcore-11.2.0
module load HarfBuzz/2.8.1-GCCcore-10.3.0
module load HarfBuzz/2.6.4-GCCcore-9.3.0

HDF

HDF (also known as HDF4) is a library and multi-object file format for storing and managing data between machines.

Versions:

Module	Default
module load HDF/4.2.15-GCCcore-11.3.0	✅
module load HDF/4.2.15-GCCcore-10.3.0

HDF5

HDF5 is a data model, library, and file format for storing and managing data. It supports an unlimited variety of datatypes, and is designed for flexible and efficient I/O and for high volume and complex data.

Versions:

Module	Default
module load HDF5/1.14.0-iimpi-2022b	✅
module load HDF5/1.13.1-iimpi-2022a
module load HDF5/1.13.1-gompi-2022a
module load HDF5/1.12.2-iimpi-2022a
module load HDF5/1.12.2-gompi-2022a
module load HDF5/1.12.1-iimpi-2021b
module load HDF5/1.12.1-gompi-2021b
module load HDF5/1.10.7-iimpi-2021a
module load HDF5/1.10.7-iimpi-2020b
module load HDF5/1.10.7-gompic-2020b
module load HDF5/1.10.7-gompi-2021a
module load HDF5/1.10.7-gompi-2020b
module load HDF5/1.10.6-iimpi-2020a
module load HDF5/1.10.6-gompi-2020a
module load HDF5/1.10.5-iimpi-2019b
module load HDF5/1.10.5-gompi-2019b
module load HDF5/1.10.5-gompi-2019a

help2man

help2man produces simple manual pages from the '--help' and '--version' output of other commands.

Versions:

Module	Default
module load help2man/1.49.2-GCCcore-12.2.0	✅
module load help2man/1.49.2-GCCcore-11.3.0
module load help2man/1.48.3-GCCcore-11.2.0
module load help2man/1.48.3-GCCcore-10.3.0
module load help2man/1.47.8-GCCcore-8.3.0
module load help2man/1.47.7-GCCcore-8.2.0
module load help2man/1.47.4-GCCcore-7.3.0
module load help2man/1.47.4
module load help2man/1.47.16-GCCcore-10.2.0
module load help2man/1.47.12-GCCcore-9.3.0
module load help2man/1.47.10-GCCcore-9.2.0

horton

HORTON is a Helpful Open-source Research TOol for N-fermion systems, written primarily in the Python programming language. (HORTON is named after the helpful pachyderm, not the Canadian caffeine supply store.) The ultimate goal of HORTON is to provide a platform for testing new ideas on the quantum many-body problem at a reasonable computational cost. Although HORTON is primarily designed to be a quantum-chemistry program, it can perform computations involving model Hamiltonians, and could be extended for computations in nuclear physics.

Versions:

Module	Default
module load horton/2.1.1-intel-2020a-Python-2.7.18	✅

HPL

HPL is a software package that solves a (random) dense linear system in double precision (64 bits) arithmetic on distributed-memory computers. It can thus be regarded as a portable as well as freely available implementation of the High Performance Computing Linpack Benchmark.

Versions:

Module	Default
module load HPL/2.3-intel-2022b	✅
module load HPL/2.3-intel-2021a
module load HPL/2.3-intel-2020b
module load HPL/2.3-gomkl-2022a

hwloc

The Portable Hardware Locality (hwloc) software package provides a portable abstraction (across OS, versions, architectures, ...) of the hierarchical topology of modern architectures, including NUMA memory nodes, sockets, shared caches, cores and simultaneous multithreading. It also gathers various system attributes such as cache and memory information as well as the locality of I/O devices such as network interfaces, InfiniBand HCAs or GPUs. It primarily aims at helping applications with gathering information about modern computing hardware so as to exploit it accordingly and efficiently.

Versions:

Module	Default
module load hwloc/2.8.0-GCCcore-12.2.0	✅
module load hwloc/2.7.1-GCCcore-11.3.0
module load hwloc/2.5.0-GCCcore-11.2.0
module load hwloc/2.4.1-GCCcore-10.3.0
module load hwloc/2.2.0-GCCcore-9.3.0
module load hwloc/2.2.0-GCCcore-10.2.0
module load hwloc/1.11.12-GCCcore-8.3.0
module load hwloc/1.11.11-GCCcore-8.2.0
module load hwloc/1.11.10-GCCcore-7.3.0

hypothesis

Hypothesis is an advanced testing library for Python. It lets you write tests which are parametrized by a source of examples, and then generates simple and comprehensible examples that make your tests fail. This lets you find more bugs in your code with less work.

Versions:

Module	Default
module load hypothesis/6.68.2-GCCcore-12.2.0	✅
module load hypothesis/6.46.7-GCCcore-11.3.0
module load hypothesis/6.14.6-GCCcore-11.2.0
module load hypothesis/6.13.1-GCCcore-10.3.0
module load hypothesis/5.41.2-GCCcore-10.2.0

Hypre

Hypre is a library for solving large, sparse linear systems of equations on massively parallel computers. The problems of interest arise in the simulation codes being developed at LLNL and elsewhere to study physical phenomena in the defense, environmental, energy, and biological sciences.

Versions:

Module	Default
module load Hypre/2.24.0-intel-2021b	✅

icc

Intel C and C++ compilers

Versions:

Module	Default
module load icc/2019.1.144-GCC-8.2.0-2.31.1	✅
module load icc/2018.3.222-GCC-7.3.0-2.30

iccifort

Intel C, C++ & Fortran compilers

Versions:

Module	Default
module load iccifort/2020.4.304	✅
module load iccifort/2020.1.217
module load iccifort/2020.0.166-GCC-9.2.0
module load iccifort/2019.5.281
module load iccifort/2019.1.144-GCC-8.2.0-2.31.1
module load iccifort/2018.3.222-GCC-7.3.0-2.30

ICU

ICU is a mature, widely used set of C/C++ and Java libraries providing Unicode and Globalization support for software applications.

Versions:

Module	Default
module load ICU/71.1-GCCcore-11.3.0	✅
module load ICU/69.1-GCCcore-11.2.0
module load ICU/69.1-GCCcore-10.3.0
module load ICU/67.1-GCCcore-10.2.0
module load ICU/66.1-GCCcore-9.3.0

ifort

Intel Fortran compiler

Versions:

Module	Default
module load ifort/2019.1.144-GCC-8.2.0-2.31.1	✅
module load ifort/2018.3.222-GCC-7.3.0-2.30

iimpi

Intel C/C++ and Fortran compilers, alongside Intel MPI.

Versions:

Module	Default
module load iimpi/2022b	✅
module load iimpi/2022a
module load iimpi/2021b
module load iimpi/2021a
module load iimpi/2020b
module load iimpi/2020a
module load iimpi/2019b
module load iimpi/2018b

ImageMagick

ImageMagick is a software suite to create, edit, compose, or convert bitmap images

Versions:

Module	Default
module load ImageMagick/7.1.0-37-GCCcore-11.3.0	✅
module load ImageMagick/7.0.11-14-GCCcore-10.3.0

Imath

Imath is a C++ and python library of 2D and 3D vector, matrix, and math operations for computer graphics

Versions:

Module	Default
module load Imath/3.1.5-GCCcore-11.3.0	✅

imkl-FFTW

FFTW interfaces using Intel oneAPI Math Kernel Library

Versions:

Module	Default
module load imkl-FFTW/2022.2.1-iimpi-2022b	✅
module load imkl-FFTW/2022.1.0-iimpi-2022a
module load imkl-FFTW/2021.4.0-iimpi-2021b

imkl

Intel Math Kernel Library is a library of highly optimized, extensively threaded math routines for science, engineering, and financial applications that require maximum performance. Core math functions include BLAS, LAPACK, ScaLAPACK, Sparse Solvers, Fast Fourier Transforms, Vector Math, and more.

Versions:

Module	Default
module load imkl/2022.2.1	✅
module load imkl/2022.1.0-gompi-2022a
module load imkl/2022.1.0
module load imkl/2021.4.0
module load imkl/2021.2.0-iimpi-2021a
module load imkl/2020.4.304-iimpi-2020b
module load imkl/2020.1.217-iimpi-2020a
module load imkl/2019.5.281-iimpi-2019b
module load imkl/2018.3.222-iimpi-2018b

impi

Intel MPI Library, compatible with MPICH ABI

Versions:

Module	Default
module load impi/2021.7.1-intel-compilers-2022.2.1	✅
module load impi/2021.6.0-intel-compilers-2022.1.0
module load impi/2021.4.0-intel-compilers-2021.4.0
module load impi/2021.2.0-intel-compilers-2021.2.0
module load impi/2019.9.304-iccifort-2020.4.304
module load impi/2019.7.217-iccifort-2020.1.217
module load impi/2019.12.320-iccifort-2020.4.304
module load impi/2018.5.288-iccifort-2019.5.281

intel-compilers

Intel C, C++ & Fortran compilers (classic and oneAPI)

Versions:

Module	Default
module load intel-compilers/2022.2.1	✅
module load intel-compilers/2022.1.0
module load intel-compilers/2021.4.0
module load intel-compilers/2021.3.0
module load intel-compilers/2021.2.0

intel

Compiler toolchain including Intel compilers, Intel MPI and Intel Math Kernel Library (MKL).

Versions:

Module	Default
module load intel/2022b	✅
module load intel/2022a
module load intel/2021b
module load intel/2021a
module load intel/2020b
module load intel/2020a
module load intel/2019b
module load intel/2018b

intltool

intltool is a set of tools to centralize translation of many different file formats using GNU gettext-compatible PO files.

Versions:

Module	Default
module load intltool/0.51.0-GCCcore-9.3.0
module load intltool/0.51.0-GCCcore-8.3.0
module load intltool/0.51.0-GCCcore-12.2.0	✅
module load intltool/0.51.0-GCCcore-11.3.0
module load intltool/0.51.0-GCCcore-11.2.0
module load intltool/0.51.0-GCCcore-10.3.0
module load intltool/0.51.0-GCCcore-10.2.0

IPython

IPython provides a rich architecture for interactive computing with: Powerful interactive shells (terminal and Qt-based). A browser-based notebook with support for code, text, mathematical expressions, inline plots and other rich media. Support for interactive data visualization and use of GUI toolkits. Flexible, embeddable interpreters to load into your own projects. Easy to use, high performance tools for parallel computing.

Versions:

Module	Default
module load IPython/8.5.0-GCCcore-11.3.0	✅

jbigkit

JBIG-KIT is a software implementation of the JBIG1 data compression standard (ITU-T T.82), which was designed for bi-level image data, such as scanned documents.

Versions:

Module	Default
module load jbigkit/2.1-GCCcore-11.3.0	✅
module load jbigkit/2.1-GCCcore-11.2.0
module load jbigkit/2.1-GCCcore-10.2.0

jq

jq is a lightweight and flexible command-line JSON processor.

Versions:

Module	Default
module load jq/1.5-GCCcore-11.3.0	✅

JsonCpp

JsonCpp is a C++ library that allows manipulating JSON values, including serialization and deserialization to and from strings. It can also preserve existing comment in unserialization/serialization steps, making it a convenient format to store user input files.

Versions:

Module	Default
module load JsonCpp/1.9.4-GCCcore-10.2.0	✅

Julia

Julia is a high-level, high-performance dynamic programming language for numerical computing

Versions:

Module	Default
module load Julia/1.8.2-linux-x86_64	✅

kim-api

Open Knowledgebase of Interatomic Models. KIM is an API and OpenKIM is a collection of interatomic models (potentials) for atomistic simulations. This is a library that can be used by simulation programs to get access to the models in the OpenKIM database. This EasyBuild only installs the API, the models can be installed with the package openkim-models, or the user can install them manually by running kim-api-collections-management install user MODELNAME or kim-api-collections-management install user OpenKIM to install them all.

Versions:

Module	Default
module load kim-api/2.3.0-GCCcore-11.2.0	✅
module load kim-api/2.1.3-intel-2020a

LAME

LAME is a high quality MPEG Audio Layer III (MP3) encoder licensed under the LGPL.

Versions:

Module	Default
module load LAME/3.100-GCCcore-9.3.0
module load LAME/3.100-GCCcore-8.3.0
module load LAME/3.100-GCCcore-11.3.0	✅
module load LAME/3.100-GCCcore-11.2.0
module load LAME/3.100-GCCcore-10.3.0
module load LAME/3.100-GCCcore-10.2.0

LAMMPS

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality.

Versions:

Module	Default
module load LAMMPS/3Mar2020-intel-2020a-Python-3.8.2-kokkos
module load LAMMPS/23Jun2022-foss-2021b-kokkos	✅

LAPACK

LAPACK is written in Fortran90 and provides routines for solving systems of simultaneous linear equations, least-squares solutions of linear systems of equations, eigenvalue problems, and singular value problems.

Versions:

Module	Default
module load LAPACK/3.10.1-GCC-11.3.0	✅

libarchive

Multi-format archive and compression library

Versions:

Module	Default
module load libarchive/3.6.1-GCCcore-12.2.0	✅
module load libarchive/3.6.1-GCCcore-11.3.0
module load libarchive/3.6.1-GCCcore-10.3.0
module load libarchive/3.5.1-GCCcore-11.3.0
module load libarchive/3.5.1-GCCcore-11.2.0
module load libarchive/3.5.1-GCCcore-10.3.0
module load libarchive/3.4.3-GCCcore-10.2.0

libcerf

libcerf is a self-contained numeric library that provides an efficient and accurate implementation of complex error functions, along with Dawson, Faddeeva, and Voigt functions.

Versions:

Module	Default
module load libcerf/1.17-GCCcore-11.3.0	✅
module load libcerf/1.17-GCCcore-11.2.0
module load libcerf/1.17-GCCcore-10.3.0

libcint

libcint is an open source library for analytical Gaussian integrals.

Versions:

Module	Default
module load libcint/5.1.6-foss-2022a	✅
module load libcint/4.4.0-foss-2021a

libdap

A C++ SDK which contains an implementation of DAP 2.0 and DAP4.0. This includes both Client- and Server-side support classes.

Versions:

Module	Default
module load libdap/3.20.7-GCCcore-10.3.0	✅

libdeflate

Heavily optimized library for DEFLATE/zlib/gzip compression and decompression.

Versions:

Module	Default
module load libdeflate/1.10-GCCcore-11.3.0	✅

libdrm

Direct Rendering Manager runtime library.

Versions:

Module	Default
module load libdrm/2.4.99-GCCcore-8.3.0
module load libdrm/2.4.114-GCCcore-12.2.0	✅
module load libdrm/2.4.110-GCCcore-11.3.0
module load libdrm/2.4.107-GCCcore-11.2.0
module load libdrm/2.4.106-GCCcore-10.3.0
module load libdrm/2.4.102-GCCcore-10.2.0
module load libdrm/2.4.100-GCCcore-9.3.0

libepoxy

Epoxy is a library for handling OpenGL function pointer management for you

Versions:

Module	Default
module load libepoxy/1.5.8-GCCcore-10.3.0
module load libepoxy/1.5.4-GCCcore-9.3.0
module load libepoxy/1.5.10-GCCcore-11.3.0	✅

libevent

The libevent API provides a mechanism to execute a callback function when a specific event occurs on a file descriptor or after a timeout has been reached. Furthermore, libevent also support callbacks due to signals or regular timeouts.

Versions:

Module	Default
module load libevent/2.1.12-GCCcore-12.2.0	✅
module load libevent/2.1.12-GCCcore-11.3.0
module load libevent/2.1.12-GCCcore-11.2.0
module load libevent/2.1.12-GCCcore-10.3.0
module load libevent/2.1.12-GCCcore-10.2.0
module load libevent/2.1.11-GCCcore-9.3.0
module load libevent/2.1.11-GCCcore-8.3.0

libfabric

Libfabric is a core component of OFI. It is the library that defines and exports the user-space API of OFI, and is typically the only software that applications deal with directly. It works in conjunction with provider libraries, which are often integrated directly into libfabric.

Versions:

Module	Default
module load libfabric/1.16.1-GCCcore-12.2.0	✅
module load libfabric/1.15.1-GCCcore-11.3.0
module load libfabric/1.13.2-GCCcore-11.2.0
module load libfabric/1.12.1-GCCcore-10.3.0
module load libfabric/1.11.0-GCCcore-9.3.0
module load libfabric/1.11.0-GCCcore-10.2.0

libffi

The libffi library provides a portable, high level programming interface to various calling conventions. This allows a programmer to call any function specified by a call interface description at run-time.

Versions:

Module	Default
module load libffi/3.4.4-GCCcore-12.2.0	✅
module load libffi/3.4.2-GCCcore-11.3.0
module load libffi/3.4.2-GCCcore-11.2.0
module load libffi/3.3-GCCcore-9.3.0
module load libffi/3.3-GCCcore-10.3.0
module load libffi/3.3-GCCcore-10.2.0
module load libffi/3.2.1-GCCcore-8.3.0
module load libffi/3.2.1-GCCcore-8.2.0
module load libffi/3.2.1-GCCcore-7.3.0

libgd

GD is an open source code library for the dynamic creation of images by programmers.

Versions:

Module	Default
module load libgd/2.3.3-GCCcore-11.3.0	✅
module load libgd/2.3.3-GCCcore-11.2.0
module load libgd/2.3.1-GCCcore-10.3.0

libgeotiff

Library for reading and writing coordinate system information from/to GeoTIFF files

Versions:

Module	Default
module load libgeotiff/1.7.1-GCCcore-11.3.0	✅
module load libgeotiff/1.6.0-GCCcore-10.3.0

libgit2

libgit2 is a portable, pure C implementation of the Git core methods provided as a re-entrant linkable library with a solid API, allowing you to write native speed custom Git applications in any language which supports C bindings.

Versions:

Module	Default
module load libgit2/1.4.3-GCCcore-11.3.0	✅
module load libgit2/1.1.0-GCCcore-10.3.0

libGLU

The OpenGL Utility Library (GLU) is a computer graphics library for OpenGL.

Versions:

Module	Default
module load libGLU/9.0.2-GCCcore-12.2.0	✅
module load libGLU/9.0.2-GCCcore-11.3.0
module load libGLU/9.0.2-GCCcore-11.2.0
module load libGLU/9.0.1-GCCcore-9.3.0
module load libGLU/9.0.1-GCCcore-8.3.0
module load libGLU/9.0.1-GCCcore-10.3.0
module load libGLU/9.0.1-GCCcore-10.2.0

libglvnd

libglvnd is a vendor-neutral dispatch layer for arbitrating OpenGL API calls between multiple vendors.

Versions:

Module	Default
module load libglvnd/1.6.0-GCCcore-12.2.0	✅
module load libglvnd/1.4.0-GCCcore-11.3.0
module load libglvnd/1.3.3-GCCcore-11.2.0
module load libglvnd/1.3.3-GCCcore-10.3.0
module load libglvnd/1.3.2-GCCcore-10.2.0
module load libglvnd/1.2.0-GCCcore-9.3.0

libiconv

Libiconv converts from one character encoding to another through Unicode conversion

Versions:

Module	Default
module load libiconv/1.17-GCCcore-12.2.0	✅
module load libiconv/1.17-GCCcore-11.3.0
module load libiconv/1.16-GCCcore-9.3.0
module load libiconv/1.16-GCCcore-8.3.0
module load libiconv/1.16-GCCcore-11.2.0
module load libiconv/1.16-GCCcore-10.3.0
module load libiconv/1.16-GCCcore-10.2.0

Libint

Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory.

Versions:

Module	Default
module load Libint/2.6.0-GCC-10.2.0-lmax-6-cp2k	✅

libjpeg-turbo

libjpeg-turbo is a fork of the original IJG libjpeg which uses SIMD to accelerate baseline JPEG compression and decompression. libjpeg is a library that implements JPEG image encoding, decoding and transcoding.

Versions:

Module	Default
module load libjpeg-turbo/2.1.3-GCCcore-11.3.0	✅
module load libjpeg-turbo/2.0.6-GCCcore-11.2.0
module load libjpeg-turbo/2.0.6-GCCcore-10.3.0
module load libjpeg-turbo/2.0.5-GCCcore-10.2.0
module load libjpeg-turbo/2.0.4-GCCcore-9.3.0
module load libjpeg-turbo/2.0.3-GCCcore-8.3.0

libmatheval

GNU libmatheval is a library (callable from C and Fortran) to parse and evaluate symbolic expressions input as text.

Versions:

Module	Default
module load libmatheval/1.1.11-GCCcore-9.3.0	✅

libogg

Ogg is a multimedia container format, and the native file and stream format for the Xiph.org multimedia codecs.

Versions:

Module	Default
module load libogg/1.3.5-GCCcore-11.3.0	✅
module load libogg/1.3.4-GCCcore-10.3.0

libopus

Opus is a totally open, royalty-free, highly versatile audio codec. Opus is unmatched for interactive speech and music transmission over the Internet, but is also intended for storage and streaming applications. It is standardized by the Internet Engineering Task Force (IETF) as RFC 6716 which incorporated technology from Skype’s SILK codec and Xiph.Org’s CELT codec.

Versions:

Module	Default
module load libopus/1.3.1-GCCcore-11.3.0	✅

libpciaccess

Generic PCI access library.

Versions:

Module	Default
module load libpciaccess/0.17-GCCcore-12.2.0	✅
module load libpciaccess/0.16-GCCcore-9.3.0
module load libpciaccess/0.16-GCCcore-11.3.0
module load libpciaccess/0.16-GCCcore-11.2.0
module load libpciaccess/0.16-GCCcore-10.3.0
module load libpciaccess/0.16-GCCcore-10.2.0
module load libpciaccess/0.14-GCCcore-8.3.0
module load libpciaccess/0.14-GCCcore-8.2.0
module load libpciaccess/0.14-GCCcore-7.3.0

libpng

libpng is the official PNG reference library

Versions:

Module	Default
module load libpng/1.6.38-GCCcore-12.2.0	✅
module load libpng/1.6.37-GCCcore-9.3.0
module load libpng/1.6.37-GCCcore-8.3.0
module load libpng/1.6.37-GCCcore-11.3.0
module load libpng/1.6.37-GCCcore-11.2.0
module load libpng/1.6.37-GCCcore-10.3.0
module load libpng/1.6.37-GCCcore-10.2.0

libreadline

The GNU Readline library provides a set of functions for use by applications that allow users to edit command lines as they are typed in. Both Emacs and vi editing modes are available. The Readline library includes additional functions to maintain a list of previously-entered command lines, to recall and perhaps reedit those lines, and perform csh-like history expansion on previous commands.

Versions:

Module	Default
module load libreadline/8.2-GCCcore-12.2.0	✅
module load libreadline/8.1.2-GCCcore-11.3.0
module load libreadline/8.1-GCCcore-11.2.0
module load libreadline/8.1-GCCcore-10.3.0
module load libreadline/8.0-GCCcore-9.3.0
module load libreadline/8.0-GCCcore-8.3.0
module load libreadline/8.0-GCCcore-8.2.0
module load libreadline/8.0-GCCcore-10.2.0
module load libreadline/7.0-GCCcore-7.3.0

libsndfile

Libsndfile is a C library for reading and writing files containing sampled sound (such as MS Windows WAV and the Apple/SGI AIFF format) through one standard library interface.

Versions:

Module	Default
module load libsndfile/1.1.0-GCCcore-11.3.0	✅
module load libsndfile/1.0.31-GCCcore-10.3.0

libsodium

Sodium is a modern, easy-to-use software library for encryption, decryption, signatures, password hashing and more.

Versions:

Module	Default
module load libsodium/1.0.18-GCCcore-11.3.0	✅
module load libsodium/1.0.18-GCCcore-10.3.0

LibTIFF

tiff: Library and tools for reading and writing TIFF data files

Versions:

Module	Default
module load LibTIFF/4.3.0-GCCcore-11.3.0	✅
module load LibTIFF/4.3.0-GCCcore-11.2.0
module load LibTIFF/4.2.0-GCCcore-10.3.0
module load LibTIFF/4.1.0-GCCcore-9.3.0
module load LibTIFF/4.1.0-GCCcore-10.2.0

libtirpc

Libtirpc is a port of Suns Transport-Independent RPC library to Linux.

Versions:

Module	Default
module load libtirpc/1.3.2-GCCcore-11.3.0	✅
module load libtirpc/1.3.2-GCCcore-10.3.0

libtool

GNU libtool is a generic library support script. Libtool hides the complexity of using shared libraries behind a consistent, portable interface.

Versions:

Module	Default
module load libtool/2.4.7-GCCcore-12.2.0	✅
module load libtool/2.4.7-GCCcore-11.3.0
module load libtool/2.4.6-GCCcore-9.3.0
module load libtool/2.4.6-GCCcore-8.3.0
module load libtool/2.4.6-GCCcore-8.2.0
module load libtool/2.4.6-GCCcore-7.3.0
module load libtool/2.4.6-GCCcore-11.2.0
module load libtool/2.4.6-GCCcore-10.3.0
module load libtool/2.4.6-GCCcore-10.2.0

libunistring

This library provides functions for manipulating Unicode strings and for manipulating C strings according to the Unicode standard.

Versions:

Module	Default
module load libunistring/0.9.10-GCCcore-9.3.0	✅

libunwind

The primary goal of libunwind is to define a portable and efficient C programming interface (API) to determine the call-chain of a program. The API additionally provides the means to manipulate the preserved (callee-saved) state of each call-frame and to resume execution at any point in the call-chain (non-local goto). The API supports both local (same-process) and remote (across-process) operation. As such, the API is useful in a number of applications

Versions:

Module	Default
module load libunwind/1.6.2-GCCcore-12.2.0	✅
module load libunwind/1.6.2-GCCcore-11.3.0
module load libunwind/1.5.0-GCCcore-11.2.0
module load libunwind/1.4.0-GCCcore-10.3.0
module load libunwind/1.4.0-GCCcore-10.2.0
module load libunwind/1.3.1-GCCcore-9.3.0
module load libunwind/1.3.1-GCCcore-8.3.0

libvorbis

Ogg Vorbis is a fully open, non-proprietary, patent-and-royalty-free, general-purpose compressed audio format

Versions:

Module	Default
module load libvorbis/1.3.7-GCCcore-11.3.0	✅
module load libvorbis/1.3.7-GCCcore-10.3.0

libxc

Libxc is a library of exchange-correlation functionals for density-functional theory. The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals.

Versions:

Module	Default
module load libxc/6.1.0-intel-compilers-2022.2.1	✅
module load libxc/5.2.3-intel-compilers-2022.1.0
module load libxc/5.2.3-GCC-11.3.0
module load libxc/5.1.6-intel-compilers-2021.4.0
module load libxc/5.1.6-GCC-11.2.0
module load libxc/5.1.5-intel-compilers-2021.2.0
module load libxc/5.1.5-GCC-10.3.0
module load libxc/5.1.2-GCC-10.2.0
module load libxc/4.3.4-iccifort-2020.4.304
module load libxc/4.3.4-iccifort-2020.1.217
module load libxc/4.3.4-iccifort-2019.5.281
module load libxc/4.3.4-GCC-8.2.0-2.31.1
module load libxc/4.3.4-GCC-10.2.0

libxml2

Libxml2 is the XML C parser and toolchain developed for the Gnome project (but usable outside of the Gnome platform).

Versions:

Module	Default
module load libxml2/2.9.9-GCCcore-8.3.0
module load libxml2/2.9.8-GCCcore-8.2.0
module load libxml2/2.9.8-GCCcore-7.3.0
module load libxml2/2.9.13-GCCcore-11.3.0
module load libxml2/2.9.10-GCCcore-9.3.0
module load libxml2/2.9.10-GCCcore-11.2.0
module load libxml2/2.9.10-GCCcore-10.3.0
module load libxml2/2.9.10-GCCcore-10.2.0
module load libxml2/2.10.3-GCCcore-12.2.0	✅

libxslt

Libxslt is the XSLT C library developed for the GNOME project (but usable outside of the Gnome platform).

Versions:

Module	Default
module load libxslt/1.1.34-GCCcore-11.3.0	✅
module load libxslt/1.1.34-GCCcore-10.3.0
module load libxslt/1.1.34-GCCcore-10.2.0

libxsmm

LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications targeting Intel Architecture (x86).

Versions:

Module	Default
module load libxsmm/1.16.2-intel-compilers-2021.2.0	✅
module load libxsmm/1.16.1-GCC-10.2.0

libyaml

LibYAML is a YAML parser and emitter written in C.

Versions:

Module	Default
module load libyaml/0.2.5-GCCcore-11.3.0	✅
module load libyaml/0.2.5-GCCcore-10.3.0
module load libyaml/0.2.5-GCCcore-10.2.0
module load libyaml/0.2.2-GCCcore-9.3.0

LittleCMS

Little CMS intends to be an OPEN SOURCE small-footprint color management engine, with special focus on accuracy and performance.

Versions:

Module	Default
module load LittleCMS/2.13.1-GCCcore-11.3.0	✅
module load LittleCMS/2.12-GCCcore-10.3.0

LLVM

The LLVM Core libraries provide a modern source- and target-independent optimizer, along with code generation support for many popular CPUs (as well as some less common ones!) These libraries are built around a well specified code representation known as the LLVM intermediate representation ("LLVM IR"). The LLVM Core libraries are well documented, and it is particularly easy to invent your own language (or port an existing compiler) to use LLVM as an optimizer and code generator.

Versions:

Module	Default
module load LLVM/9.0.1-GCCcore-9.3.0
module load LLVM/9.0.0-GCCcore-8.3.0
module load LLVM/15.0.5-GCCcore-12.2.0	✅
module load LLVM/14.0.3-GCCcore-11.3.0
module load LLVM/12.0.1-GCCcore-11.2.0
module load LLVM/11.1.0-GCCcore-10.3.0
module load LLVM/11.0.0-GCCcore-10.2.0

LMDB

LMDB is a fast, memory-efficient database. With memory-mapped files, it has the read performance of a pure in-memory database while retaining the persistence of standard disk-based databases.

Versions:

Module	Default
module load LMDB/0.9.24-GCCcore-10.2.0	✅

Lua

Lua is a powerful, fast, lightweight, embeddable scripting language. Lua combines simple procedural syntax with powerful data description constructs based on associative arrays and extensible semantics. Lua is dynamically typed, runs by interpreting bytecode for a register-based virtual machine, and has automatic memory management with incremental garbage collection, making it ideal for configuration, scripting, and rapid prototyping.

Versions:

Module	Default
module load Lua/5.4.3-GCCcore-11.3.0	✅
module load Lua/5.4.3-GCCcore-11.2.0
module load Lua/5.4.3-GCCcore-10.3.0

lxml

The lxml XML toolkit is a Pythonic binding for the C libraries libxml2 and libxslt.

Versions:

Module	Default
module load lxml/4.9.1-GCCcore-11.3.0	✅
module load lxml/4.6.3-GCCcore-10.3.0

lz4

LZ4 is lossless compression algorithm, providing compression speed at 400 MB/s per core. It features an extremely fast decoder, with speed in multiple GB/s per core.

Versions:

Module	Default
module load lz4/1.9.4-GCCcore-12.2.0	✅
module load lz4/1.9.3-GCCcore-11.3.0
module load lz4/1.9.3-GCCcore-11.2.0
module load lz4/1.9.3-GCCcore-10.3.0
module load lz4/1.9.2-GCCcore-9.3.0
module load lz4/1.9.2-GCCcore-10.2.0

M4

GNU M4 is an implementation of the traditional Unix macro processor. It is mostly SVR4 compatible although it has some extensions (for example, handling more than 9 positional parameters to macros). GNU M4 also has built-in functions for including files, running shell commands, doing arithmetic, etc.

Versions:

Module	Default
module load M4/1.4.19-GCCcore-12.2.0	✅
module load M4/1.4.19-GCCcore-11.3.0
module load M4/1.4.19-GCCcore-11.2.0
module load M4/1.4.19-GCCcore-10.3.0
module load M4/1.4.19
module load M4/1.4.18-GCCcore-9.3.0
module load M4/1.4.18-GCCcore-9.2.0
module load M4/1.4.18-GCCcore-8.3.0
module load M4/1.4.18-GCCcore-8.2.0
module load M4/1.4.18-GCCcore-7.3.0
module load M4/1.4.18-GCCcore-11.3.0
module load M4/1.4.18-GCCcore-10.3.0
module load M4/1.4.18-GCCcore-10.2.0
module load M4/1.4.18
module load M4/1.4.17

make

GNU version of make utility

Versions:

Module	Default
module load make/4.3-GCCcore-9.3.0
module load make/4.3-GCCcore-12.2.0	✅
module load make/4.3-GCCcore-11.2.0
module load make/4.3-GCCcore-10.3.0
module load make/4.3-GCCcore-10.2.0

makedepend

The makedepend package contains a C-preprocessor like utility to determine build-time dependencies.

Versions:

Module	Default
module load makedepend/1.0.6-GCCcore-10.3.0	✅

makeinfo

makeinfo is part of the Texinfo project, the official documentation format of the GNU project.

Versions:

Module	Default
module load makeinfo/6.7-GCCcore-9.3.0-minimal
module load makeinfo/6.7-GCCcore-8.3.0-minimal
module load makeinfo/6.7-GCCcore-8.3.0
module load makeinfo/6.7-GCCcore-10.3.0-minimal	✅
module load makeinfo/6.7-GCCcore-10.3.0
module load makeinfo/6.7-GCCcore-10.2.0-minimal

Mako

A super-fast templating language that borrows the best ideas from the existing templating languages

Versions:

Module	Default
module load Mako/1.2.4-GCCcore-12.2.0	✅
module load Mako/1.2.0-GCCcore-11.3.0
module load Mako/1.1.4-GCCcore-11.2.0
module load Mako/1.1.4-GCCcore-10.3.0
module load Mako/1.1.3-GCCcore-10.2.0
module load Mako/1.1.2-GCCcore-9.3.0
module load Mako/1.1.0-GCCcore-8.3.0

Mamba

Mamba is a fast, robust, and cross-platform package manager. It runs on Windows, OS X and Linux (ARM64 and PPC64LE included) and is fully compatible with conda packages and supports most of conda's commands.

Versions:

Module	Default
module load Mamba/4.14.0-0	✅

matplotlib

matplotlib is a python 2D plotting library which produces publication quality figures in a variety of hardcopy formats and interactive environments across platforms. matplotlib can be used in python scripts, the python and ipython shell, web application servers, and six graphical user interface toolkits.

Versions:

Module	Default
module load matplotlib/3.5.2-intel-2022a	✅
module load matplotlib/3.5.2-foss-2022a
module load matplotlib/3.4.3-foss-2021b
module load matplotlib/3.3.3-foss-2020b
module load matplotlib/3.2.1-intel-2020a-Python-3.8.2
module load matplotlib/2.2.5-intel-2020a-Python-2.7.18

Mesa

Mesa is an open-source implementation of the OpenGL specification - a system for rendering interactive 3D graphics.

Versions:

Module	Default
module load Mesa/22.2.4-GCCcore-12.2.0	✅
module load Mesa/22.0.3-GCCcore-11.3.0
module load Mesa/21.1.7-GCCcore-11.2.0
module load Mesa/21.1.1-GCCcore-10.3.0
module load Mesa/20.2.1-GCCcore-10.2.0
module load Mesa/20.0.2-GCCcore-9.3.0
module load Mesa/19.1.7-GCCcore-8.3.0

Meson

Meson is a cross-platform build system designed to be both as fast and as user friendly as possible.

Versions:

Module	Default
module load Meson/0.64.0-GCCcore-12.2.0	✅
module load Meson/0.62.1-GCCcore-11.3.0
module load Meson/0.59.1-GCCcore-8.3.0-Python-3.7.4
module load Meson/0.58.2-GCCcore-11.2.0
module load Meson/0.58.0-GCCcore-10.3.0
module load Meson/0.55.3-GCCcore-10.2.0
module load Meson/0.55.1-GCCcore-9.3.0-Python-3.8.2
module load Meson/0.51.2-GCCcore-8.3.0-Python-3.7.4

METIS

METIS is a set of serial programs for partitioning graphs, partitioning finite element meshes, and producing fill reducing orderings for sparse matrices. The algorithms implemented in METIS are based on the multilevel recursive-bisection, multilevel k-way, and multi-constraint partitioning schemes.

Versions:

Module	Default
module load METIS/5.1.0-GCCcore-9.3.0
module load METIS/5.1.0-GCCcore-11.3.0	✅
module load METIS/5.1.0-GCCcore-11.2.0
module load METIS/5.1.0-GCCcore-10.3.0

Molden

Molden is a package for displaying Molecular Density from the Ab Initio packages GAMESS-UK, GAMESS-US and GAUSSIAN and the Semi-Empirical packages Mopac/Ampac

Versions:

Module	Default
module load Molden/7.1-GCCcore-10.2.0	✅
module load Molden/6.8-GCCcore-10.2.0

molmod

MolMod is a Python library with many compoments that are useful to write molecular modeling programs.

Versions:

Module	Default
module load molmod/1.4.5-intel-2020a-Python-3.8.2	✅

MPC

Gnu Mpc is a C library for the arithmetic of complex numbers with arbitrarily high precision and correct rounding of the result. It extends the principles of the IEEE-754 standard for fixed precision real floating point numbers to complex numbers, providing well-defined semantics for every operation. At the same time, speed of operation at high precision is a major design goal.

Versions:

Module	Default
module load MPC/1.2.1-GCCcore-11.3.0	✅

MPFR

The MPFR library is a C library for multiple-precision floating-point computations with correct rounding.

Versions:

Module	Default
module load MPFR/4.1.0-GCCcore-11.3.0	✅
module load MPFR/4.1.0-GCCcore-11.2.0
module load MPFR/4.1.0-GCCcore-10.3.0

MrBayes

MrBayes is a program for the Bayesian estimation of phylogeny.

Versions:

Module	Default
module load MrBayes/3.2.7a-foss-2020a	✅

MUMPS

A parallel sparse direct solver

Versions:

Module	Default
module load MUMPS/5.4.1-intel-2021b-metis	✅

NAMD

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.

Versions:

Module	Default
module load NAMD/2.14-intel-2020b-mpi	✅

NASM

NASM: General-purpose x86 assembler

Versions:

Module	Default
module load NASM/2.15.05-GCCcore-11.3.0	✅
module load NASM/2.15.05-GCCcore-11.2.0
module load NASM/2.15.05-GCCcore-10.3.0
module load NASM/2.15.05-GCCcore-10.2.0
module load NASM/2.14.02-GCCcore-9.3.0
module load NASM/2.14.02-GCCcore-8.3.0

NCCL

The NVIDIA Collective Communications Library (NCCL) implements multi-GPU and multi-node collective communication primitives that are performance optimized for NVIDIA GPUs.

Versions:

Module	Default
module load NCCL/2.8.3-GCCcore-10.2.0-CUDA-11.1.1
module load NCCL/2.10.3-GCCcore-11.2.0-CUDA-11.4.1	✅

NCL

NCL is an interpreted language designed specifically for scientific data analysis and visualization.

Versions:

Module	Default
module load NCL/6.6.2-foss-2021a	✅

NCO

The NCO toolkit manipulates and analyzes data stored in netCDF-accessible formats, including DAP, HDF4, and HDF5.

Versions:

Module	Default
module load NCO/5.0.1-foss-2021a	✅

ncurses

The Ncurses (new curses) library is a free software emulation of curses in System V Release 4.0, and more. It uses Terminfo format, supports pads and color and multiple highlights and forms characters and function-key mapping, and has all the other SYSV-curses enhancements over BSD Curses.

Versions:

Module	Default
module load ncurses/6.3-GCCcore-12.2.0	✅
module load ncurses/6.3-GCCcore-11.3.0
module load ncurses/6.3-GCCcore-10.3.0
module load ncurses/6.3
module load ncurses/6.2-GCCcore-9.3.0
module load ncurses/6.2-GCCcore-11.3.0
module load ncurses/6.2-GCCcore-11.2.0
module load ncurses/6.2-GCCcore-10.3.0
module load ncurses/6.2-GCCcore-10.2.0
module load ncurses/6.2
module load ncurses/6.1-GCCcore-8.3.0
module load ncurses/6.1-GCCcore-8.2.0
module load ncurses/6.1-GCCcore-7.3.0
module load ncurses/6.1
module load ncurses/6.0
module load ncurses/5.9

netCDF-C++4

NetCDF (network Common Data Form) is a set of software libraries and machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data.

Versions:

Module	Default
module load netCDF-C++4/4.3.1-gompi-2021a	✅

netCDF-Fortran

NetCDF (network Common Data Form) is a set of software libraries and machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data.

Versions:

Module	Default
module load netCDF-Fortran/4.6.0-iimpi-2022a	✅
module load netCDF-Fortran/4.6.0-gompi-2022a
module load netCDF-Fortran/4.5.3-iimpi-2022a
module load netCDF-Fortran/4.5.3-iimpi-2021b
module load netCDF-Fortran/4.5.3-iimpi-2021a
module load netCDF-Fortran/4.5.3-iimpi-2020b
module load netCDF-Fortran/4.5.3-gompi-2021b
module load netCDF-Fortran/4.5.3-gompi-2021a
module load netCDF-Fortran/4.5.3-gompi-2020b
module load netCDF-Fortran/4.5.2-iimpi-2020a
module load netCDF-Fortran/4.5.2-gompi-2020a

netCDF

NetCDF (network Common Data Form) is a set of software libraries and machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data.

Versions:

Module	Default
module load netCDF/4.9.0-iimpi-2022a	✅
module load netCDF/4.9.0-gompi-2022a
module load netCDF/4.8.1-iimpi-2021b
module load netCDF/4.8.1-gompi-2021b
module load netCDF/4.8.0-iimpi-2021a
module load netCDF/4.8.0-gompi-2021a
module load netCDF/4.7.4-iimpi-2020b
module load netCDF/4.7.4-iimpi-2020a
module load netCDF/4.7.4-gompic-2020b
module load netCDF/4.7.4-gompi-2020b
module load netCDF/4.7.4-gompi-2020a
module load netCDF/4.7.1-iimpi-2019b
module load netCDF/4.7.1-gompi-2019b

nettle

Nettle is a cryptographic library that is designed to fit easily in more or less any context: In crypto toolkits for object-oriented languages (C++, Python, Pike, ...), in applications like LSH or GNUPG, or even in kernel space.

Versions:

Module	Default
module load nettle/3.8-GCCcore-11.3.0	✅
module load nettle/3.7.2-GCCcore-10.3.0
module load nettle/3.5.1-GCCcore-8.3.0

networkx

NetworkX is a Python package for the creation, manipulation, and study of the structure, dynamics, and functions of complex networks.

Versions:

Module	Default
module load networkx/2.6.3-foss-2021b	✅
module load networkx/2.5.1-foss-2021a
module load networkx/2.5-fosscuda-2020b
module load networkx/2.5-foss-2020b
module load networkx/2.4-intel-2019b-Python-3.7.4
module load networkx/2.4-foss-2020a-Python-3.8.2
module load networkx/2.3-foss-2019a-Python-3.7.2

Ninja

Ninja is a small build system with a focus on speed.

Versions:

Module	Default
module load Ninja/1.9.0-GCCcore-8.3.0
module load Ninja/1.11.1-GCCcore-12.2.0	✅
module load Ninja/1.10.2-GCCcore-11.3.0
module load Ninja/1.10.2-GCCcore-11.2.0
module load Ninja/1.10.2-GCCcore-10.3.0
module load Ninja/1.10.1-GCCcore-10.2.0
module load Ninja/1.10.0-GCCcore-9.3.0

nlohmann_json

JSON for Modern C++

Versions:

Module	Default
module load nlohmann_json/3.10.5-GCCcore-11.3.0	✅

NLopt

NLopt is a free/open-source library for nonlinear optimization, providing a common interface for a number of different free optimization routines available online as well as original implementations of various other algorithms.

Versions:

Module	Default
module load NLopt/2.7.1-GCCcore-11.3.0	✅
module load NLopt/2.7.0-GCCcore-10.3.0

nodejs

Node.js is a platform built on Chrome's JavaScript runtime for easily building fast, scalable network applications. Node.js uses an event-driven, non-blocking I/O model that makes it lightweight and efficient, perfect for data-intensive real-time applications that run across distributed devices.

Versions:

Module	Default
module load nodejs/16.15.1-GCCcore-11.3.0	✅
module load nodejs/14.17.0-GCCcore-10.3.0

NSPR

Netscape Portable Runtime (NSPR) provides a platform-neutral API for system level and libc-like functions.

Versions:

Module	Default
module load NSPR/4.34-GCCcore-11.3.0	✅
module load NSPR/4.32-GCCcore-11.2.0
module load NSPR/4.30-GCCcore-10.3.0
module load NSPR/4.29-GCCcore-10.2.0
module load NSPR/4.25-GCCcore-9.3.0
module load NSPR/4.21-GCCcore-8.3.0

NSS

Network Security Services (NSS) is a set of libraries designed to support cross-platform development of security-enabled client and server applications.

Versions:

Module	Default
module load NSS/3.79-GCCcore-11.3.0	✅
module load NSS/3.69-GCCcore-11.2.0
module load NSS/3.65-GCCcore-10.3.0
module load NSS/3.57-GCCcore-10.2.0
module load NSS/3.51-GCCcore-9.3.0
module load NSS/3.45-GCCcore-8.3.0

nsync

nsync is a C library that exports various synchronization primitives, such as mutexes

Versions:

Module	Default
module load nsync/1.24.0-GCCcore-10.2.0	✅

numactl

The numactl program allows you to run your application program on specific cpu's and memory nodes. It does this by supplying a NUMA memory policy to the operating system before running your program. The libnuma library provides convenient ways for you to add NUMA memory policies into your own program.

Versions:

Module	Default
module load numactl/2.0.16-GCCcore-12.2.0	✅
module load numactl/2.0.14-GCCcore-11.3.0
module load numactl/2.0.14-GCCcore-11.2.0
module load numactl/2.0.14-GCCcore-10.3.0
module load numactl/2.0.13-GCCcore-9.3.0
module load numactl/2.0.13-GCCcore-10.2.0
module load numactl/2.0.12-GCCcore-8.3.0
module load numactl/2.0.12-GCCcore-8.2.0
module load numactl/2.0.11-GCCcore-7.3.0

NWChem

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties and relativity.

Versions:

Module	Default
module load NWChem/7.0.2-intel-2019b-Python-3.7.4	✅

OpenBabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.

Versions:

Module	Default
module load OpenBabel/3.1.1-gompi-2021a	✅

OpenBLAS

OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.

Versions:

Module	Default
module load OpenBLAS/0.3.9-GCC-9.3.0
module load OpenBLAS/0.3.7-GCC-8.3.0
module load OpenBLAS/0.3.5-GCC-8.2.0-2.31.1
module load OpenBLAS/0.3.21-GCC-12.2.0	✅
module load OpenBLAS/0.3.20-GCC-11.3.0
module load OpenBLAS/0.3.18-GCC-11.2.0
module load OpenBLAS/0.3.17-GCC-11.2.0
module load OpenBLAS/0.3.15-GCC-10.3.0
module load OpenBLAS/0.3.12-GCC-10.2.0
module load OpenBLAS/0.3.1-GCC-7.3.0-2.30

OpenEXR

OpenEXR is a high dynamic-range (HDR) image file format developed by Industrial Light & Magic for use in computer imaging applications

Versions:

Module	Default
module load OpenEXR/3.1.5-GCCcore-11.3.0	✅

OpenFOAM

OpenFOAM is a free, open source CFD software package. OpenFOAM has an extensive range of features to solve anything from complex fluid flows involving chemical reactions, turbulence and heat transfer, to solid dynamics and electromagnetics.

Versions:

Module	Default
module load OpenFOAM/v2206-foss-2022a	✅
module load OpenFOAM/v2106-foss-2021a
module load OpenFOAM/10-foss-2022a

OpenJPEG

OpenJPEG is an open-source JPEG 2000 codec written in C language. It has been developed in order to promote the use of JPEG 2000, a still-image compression standard from the Joint Photographic Experts Group (JPEG). Since may 2015, it is officially recognized by ISO/IEC and ITU-T as a JPEG 2000 Reference Software.

Versions:

Module	Default
module load OpenJPEG/2.4.0-GCCcore-11.2.0	✅

OpenMolcas

OpenMolcas is a quantum chemistry software package

Versions:

Module	Default
module load OpenMolcas/22.10-intel-2022a	✅
module load OpenMolcas/22.10-intel-2021a
module load OpenMolcas/22.06-intel-2021a
module load OpenMolcas/21.06-intel-2021a
module load OpenMolcas/20.10-intel-2020a-Python-3.8.2

OpenMPI

The Open MPI Project is an open source MPI-3 implementation.

Versions:

Module	Default
module load OpenMPI/4.1.4-GCC-11.3.0	✅
module load OpenMPI/4.1.2-GCC-11.2.0
module load OpenMPI/4.1.1-GCC-11.2.0
module load OpenMPI/4.1.1-GCC-10.3.0
module load OpenMPI/4.0.5-gcccuda-2020b
module load OpenMPI/4.0.5-GCC-10.2.0
module load OpenMPI/4.0.3-GCC-9.3.0
module load OpenMPI/3.1.4-gcccuda-2019b
module load OpenMPI/3.1.4-GCC-8.3.0
module load OpenMPI/3.1.3-gcccuda-2019a
module load OpenMPI/3.1.3-GCC-8.2.0-2.31.1
module load OpenMPI/3.1.1-GCC-7.3.0-2.30

OpenPGM

OpenPGM is an open source implementation of the Pragmatic General Multicast (PGM) specification in RFC 3208 available at . PGM is a reliable and scalable multicast protocol that enables receivers to detect loss, request retransmission of lost data, or notify an application of unrecoverable loss. PGM is a receiver-reliable protocol, which means the receiver is responsible for ensuring all data is received, absolving the sender of reception responsibility.

Versions:

Module	Default
module load OpenPGM/5.2.122-GCCcore-11.3.0	✅
module load OpenPGM/5.2.122-GCCcore-10.3.0

OpenSSL

The OpenSSL Project is a collaborative effort to develop a robust, commercial-grade, full-featured, and Open Source toolchain implementing the Secure Sockets Layer (SSL v2/v3) and Transport Layer Security (TLS v1) protocols as well as a full-strength general purpose cryptography library.

Versions:

Module	Default
module load OpenSSL/1.1	✅

ORCA

ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.

Versions:

Module	Default
module load ORCA/5.0.4-gompi-2022a	✅
module load ORCA/5.0.3-gompi-2021b
module load ORCA/5.0.2-gompi-2021b
module load ORCA/4.2.1-gompi-2019b

Pango

Pango is a library for laying out and rendering of text, with an emphasis on internationalization. Pango can be used anywhere that text layout is needed, though most of the work on Pango so far has been done in the context of the GTK+ widget toolkit. Pango forms the core of text and font handling for GTK+-2.x.

Versions:

Module	Default
module load Pango/1.50.7-GCCcore-11.3.0	✅
module load Pango/1.48.8-GCCcore-11.2.0
module load Pango/1.48.5-GCCcore-10.3.0
module load Pango/1.44.7-GCCcore-9.3.0

parallel

parallel: Build and execute shell commands in parallel

Versions:

Module	Default
module load parallel/20210722-GCCcore-11.2.0	✅

ParaView

ParaView is a scientific parallel visualizer.

Versions:

Module	Default
module load ParaView/5.9.1-foss-2021b-mpi
module load ParaView/5.9.1-foss-2021a-mpi
module load ParaView/5.8.0-intel-2020a-Python-3.8.2-mpi
module load ParaView/5.10.1-foss-2022a-mpi	✅

PCMSolver

An API for the Polarizable Continuum Model.

Versions:

Module	Default
module load PCMSolver/1.2.3-iimpi-2019b-Python-3.7.4	✅
module load PCMSolver/1.2.3-gompi-2019a-Python-3.7.2

PCRE

The PCRE library is a set of functions that implement regular expression pattern matching using the same syntax and semantics as Perl 5.

Versions:

Module	Default
module load PCRE/8.45-GCCcore-12.2.0	✅
module load PCRE/8.45-GCCcore-11.3.0
module load PCRE/8.45-GCCcore-11.2.0
module load PCRE/8.44-GCCcore-9.3.0
module load PCRE/8.44-GCCcore-10.3.0
module load PCRE/8.44-GCCcore-10.2.0
module load PCRE/8.43-GCCcore-8.3.0

PCRE2

The PCRE library is a set of functions that implement regular expression pattern matching using the same syntax and semantics as Perl 5.

Versions:

Module	Default
module load PCRE2/10.40-GCCcore-11.3.0	✅
module load PCRE2/10.37-GCCcore-11.2.0
module load PCRE2/10.36-GCCcore-10.3.0
module load PCRE2/10.35-GCCcore-10.2.0
module load PCRE2/10.34-GCCcore-9.3.0
module load PCRE2/10.33-GCCcore-8.3.0

Perl

Larry Wall's Practical Extraction and Report Language

Versions:

Module	Default
module load Perl/5.36.0-GCCcore-12.2.0	✅
module load Perl/5.34.1-GCCcore-11.3.0
module load Perl/5.34.0-GCCcore-11.2.0
module load Perl/5.32.1-GCCcore-10.3.0-minimal
module load Perl/5.32.1-GCCcore-10.3.0
module load Perl/5.32.0-GCCcore-10.2.0-minimal
module load Perl/5.32.0-GCCcore-10.2.0
module load Perl/5.30.2-GCCcore-9.3.0-minimal
module load Perl/5.30.2-GCCcore-9.3.0
module load Perl/5.30.0-GCCcore-8.3.0-minimal
module load Perl/5.30.0-GCCcore-8.3.0
module load Perl/5.28.1-GCCcore-8.2.0
module load Perl/5.28.0-GCCcore-7.3.0

PGI

C, C++ and Fortran compilers from The Portland Group - PGI

Versions:

Module	Default
module load PGI/20.4-GCC-10.3.0-2.36.1	✅

phonopy

Phonopy is an open source package of phonon calculations based on the supercell approach.

Versions:

Module	Default
module load phonopy/2.7.1-intel-2020a-Python-3.8.2
module load phonopy/2.16.3-foss-2022a	✅
module load phonopy/2.12.0-foss-2020b

Pillow

Pillow is the 'friendly PIL fork' by Alex Clark and Contributors. PIL is the Python Imaging Library by Fredrik Lundh and Contributors.

Versions:

Module	Default
module load Pillow/9.1.1-GCCcore-11.3.0	✅
module load Pillow/8.3.2-GCCcore-11.2.0
module load Pillow/8.0.1-GCCcore-10.2.0

Pint

Pint is a Python package to define, operate and manipulate physical quantities: the product of a numerical value and a unit of measurement. It allows arithmetic operations between them and conversions from and to different units.

Versions:

Module	Default
module load Pint/0.14-GCCcore-8.3.0-Python-3.7.4	✅

pixman

Pixman is a low-level software library for pixel manipulation, providing features such as image compositing and trapezoid rasterization. Important users of pixman are the cairo graphics library and the X server.

Versions:

Module	Default
module load pixman/0.40.0-GCCcore-11.3.0	✅
module load pixman/0.40.0-GCCcore-11.2.0
module load pixman/0.40.0-GCCcore-10.3.0
module load pixman/0.38.4-GCCcore-9.3.0

pkg-config

pkg-config is a helper tool used when compiling applications and libraries. It helps you insert the correct compiler options on the command line so an application can use gcc -o test test.c pkg-config --libs --cflags glib-2.0 for instance, rather than hard-coding values on where to find glib (or other libraries).

Versions:

Module	Default
module load pkg-config/0.29.2-GCCcore-9.3.0
module load pkg-config/0.29.2-GCCcore-8.3.0
module load pkg-config/0.29.2-GCCcore-8.2.0
module load pkg-config/0.29.2-GCCcore-11.3.0	✅
module load pkg-config/0.29.2-GCCcore-11.2.0
module load pkg-config/0.29.2-GCCcore-10.3.0
module load pkg-config/0.29.2-GCCcore-10.2.0

pkgconf

pkgconf is a program which helps to configure compiler and linker flags for development libraries. It is similar to pkg-config from freedesktop.org.

Versions:

Module	Default
module load pkgconf/1.9.3-GCCcore-12.2.0	✅
module load pkgconf/1.8.0-GCCcore-11.3.0
module load pkgconf/1.8.0-GCCcore-11.2.0
module load pkgconf/1.8.0

pkgconfig

pkgconfig is a Python module to interface with the pkg-config command line tool

Versions:

Module	Default
module load pkgconfig/1.5.5-GCCcore-11.3.0-python	✅
module load pkgconfig/1.5.1-GCCcore-9.3.0-Python-3.8.2
module load pkgconfig/1.5.1-GCCcore-10.2.0-python

PLINK

Whole-genome association analysis toolset

Versions:

Module	Default
module load PLINK/2.00a2.3_x86_64	✅

PLUMED

PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.

Versions:

Module	Default
module load PLUMED/2.7.3-foss-2021b	✅
module load PLUMED/2.6.2-foss-2020b
module load PLUMED/2.6.0-intel-2020a-Python-3.8.2

PMIx

Process Management for Exascale Environments PMI Exascale (PMIx) represents an attempt to provide an extended version of the PMI standard specifically designed to support clusters up to and including exascale sizes. The overall objective of the project is not to branch the existing pseudo-standard definitions - in fact, PMIx fully supports both of the existing PMI-1 and PMI-2 APIs - but rather to (a) augment and extend those APIs to eliminate some current restrictions that impact scalability, and (b) provide a reference implementation of the PMI-server that demonstrates the desired level of scalability.

Versions:

Module	Default
module load PMIx/4.2.2-GCCcore-12.2.0	✅
module load PMIx/4.1.2-GCCcore-11.3.0
module load PMIx/4.1.0-GCCcore-11.2.0
module load PMIx/3.2.3-GCCcore-10.3.0
module load PMIx/3.1.5-GCCcore-9.3.0
module load PMIx/3.1.5-GCCcore-10.2.0

PnetCDF

Parallel netCDF: A Parallel I/O Library for NetCDF File Access

Versions:

Module	Default
module load PnetCDF/1.12.3-gompi-2021b	✅

pocl

Pocl is a portable open source (MIT-licensed) implementation of the OpenCL standard

Versions:

Module	Default
module load pocl/1.8-GCC-11.3.0	✅

poetry

Python packaging and dependency management made easy

Versions:

Module	Default
module load poetry/1.0.9-GCCcore-9.3.0-Python-3.8.2	✅

poppler

Poppler is a PDF rendering library

Versions:

Module	Default
module load poppler/22.01.0-GCC-11.2.0	✅

POV-Ray

The Persistence of Vision Raytracer, or POV-Ray, is a ray tracing program which generates images from a text-based scene description, and is available for a variety of computer platforms. POV-Ray is a high-quality, Free Software tool for creating stunning three-dimensional graphics. The source code is available for those wanting to do their own ports.

Versions:

Module	Default
module load POV-Ray/3.7.0.10-GCC-11.3.0	✅

PROJ

Program proj is a standard Unix filter function which converts geographic longitude and latitude coordinates into cartesian coordinates

Versions:

Module	Default
module load PROJ/9.0.0-GCCcore-11.3.0	✅
module load PROJ/8.0.1-GCCcore-10.3.0

protobuf-python

Python Protocol Buffers runtime library.

Versions:

Module	Default
module load protobuf-python/3.19.4-GCCcore-11.3.0	✅
module load protobuf-python/3.14.0-GCCcore-10.2.0

protobuf

Google Protocol Buffers

Versions:

Module	Default
module load protobuf/3.19.4-GCCcore-11.3.0	✅
module load protobuf/3.17.3-GCCcore-11.2.0
module load protobuf/3.17.3-GCCcore-10.3.0
module load protobuf/3.14.0-GCCcore-10.2.0

PSI4

PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform computations with more than 2500 basis functions running serially or in parallel.

Versions:

Module	Default
module load PSI4/1.3.2-intel-2019b-Python-3.7.4	✅
module load PSI4/1.3.1-foss-2019a-Python-3.7.2

pybind11

pybind11 is a lightweight header-only library that exposes C++ types in Python and vice versa, mainly to create Python bindings of existing C++ code.

Versions:

Module	Default
module load pybind11/2.9.2-GCCcore-11.3.0
module load pybind11/2.7.1-GCCcore-11.2.0
module load pybind11/2.6.2-GCCcore-10.3.0
module load pybind11/2.6.0-GCCcore-10.2.0
module load pybind11/2.4.3-GCCcore-9.3.0-Python-3.8.2
module load pybind11/2.4.3-GCCcore-8.3.0-Python-3.7.4
module load pybind11/2.10.3-GCCcore-12.2.0	✅

pydantic

Data validation and settings management using Python type hinting.

Versions:

Module	Default
module load pydantic/1.6.1-GCCcore-8.3.0-Python-3.7.4	✅

pytest

pytest: simple powerful testing with Python

Versions:

Module	Default
module load pytest/6.0.1-GCCcore-8.3.0-Python-3.7.4	✅

Python

Python is a programming language that lets you work more quickly and integrate your systems more effectively.

Versions:

Module	Default
module load Python/3.9.6-GCCcore-11.2.0-bare
module load Python/3.9.6-GCCcore-11.2.0
module load Python/3.9.5-GCCcore-10.3.0-bare
module load Python/3.9.5-GCCcore-10.3.0
module load Python/3.8.6-GCCcore-10.2.0
module load Python/3.8.2-GCCcore-9.3.0
module load Python/3.7.4-GCCcore-8.3.0
module load Python/3.7.2-GCCcore-8.2.0
module load Python/3.10.8-GCCcore-12.2.0-bare	✅
module load Python/3.10.8-GCCcore-12.2.0
module load Python/3.10.4-GCCcore-11.3.0-bare
module load Python/3.10.4-GCCcore-11.3.0
module load Python/2.7.18-GCCcore-9.3.0
module load Python/2.7.18-GCCcore-11.3.0-bare
module load Python/2.7.18-GCCcore-11.2.0-bare
module load Python/2.7.18-GCCcore-10.3.0-bare
module load Python/2.7.18-GCCcore-10.2.0
module load Python/2.7.16-GCCcore-8.3.0
module load Python/2.7.15-foss-2018b
module load Python/2.7.15-GCCcore-8.2.0

PyYAML

PyYAML is a YAML parser and emitter for the Python programming language.

Versions:

Module	Default
module load PyYAML/6.0-GCCcore-11.3.0	✅
module load PyYAML/5.3.1-GCCcore-10.2.0
module load PyYAML/5.3-GCCcore-9.3.0

Q6

EVB, FEP and LIE simulator.

Versions:

Module	Default
module load Q6/20180205-gompi-2019a	✅

Qhull

Qhull computes the convex hull, Delaunay triangulation, Voronoi diagram, halfspace intersection about a point, furthest-site Delaunay triangulation, and furthest-site Voronoi diagram. The source code runs in 2-d, 3-d, 4-d, and higher dimensions. Qhull implements the Quickhull algorithm for computing the convex hull.

Versions:

Module	Default
module load Qhull/2020.2-GCCcore-11.3.0	✅
module load Qhull/2020.2-GCCcore-11.2.0

Qt5

Qt is a comprehensive cross-platform C++ application framework.

Versions:

Module	Default
module load Qt5/5.15.5-GCCcore-11.3.0	✅
module load Qt5/5.15.2-GCCcore-11.2.0
module load Qt5/5.15.2-GCCcore-10.3.0
module load Qt5/5.14.1-GCCcore-9.3.0
module load Qt5/5.13.1-GCCcore-8.3.0

QuantumESPRESSO

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

Versions:

Module	Default
module load QuantumESPRESSO/7.2-intel-2022b	✅
module load QuantumESPRESSO/7.1-intel-2022a
module load QuantumESPRESSO/6.8-intel-2021a
module load QuantumESPRESSO/6.7-intel-2021a

R

R is a free software environment for statistical computing and graphics.

Versions:

Module	Default
module load R/4.2.1-foss-2022a	✅
module load R/4.1.0-foss-2021a

RapidJSON

A fast JSON parser/generator for C++ with both SAX/DOM style API

Versions:

Module	Default
module load RapidJSON/1.1.0-GCCcore-10.3.0	✅

RASPA2

RASPA is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials.

Versions:

Module	Default
module load RASPA2/2.0.41-foss-2020b	✅

rclone

Rclone is a command line program to sync files and directories to and from a variety of online storage services

Versions:

Module	Default
module load rclone/1.57.0	✅

re2c

re2c is a free and open-source lexer generator for C and C++. Its main goal is generating fast lexers: at least as fast as their reasonably optimized hand-coded counterparts. Instead of using traditional table-driven approach, re2c encodes the generated finite state automata directly in the form of conditional jumps and comparisons.

Versions:

Module	Default
module load re2c/2.2-GCCcore-11.3.0	✅
module load re2c/2.2-GCCcore-11.2.0
module load re2c/2.1.1-GCCcore-10.3.0
module load re2c/2.0.3-GCCcore-10.2.0
module load re2c/1.3-GCCcore-9.3.0
module load re2c/1.2.1-GCCcore-8.3.0

ROOT

The ROOT system provides a set of OO frameworks with all the functionality needed to handle and analyze large amounts of data in a very efficient way.

Versions:

Module	Default
module load ROOT/6.26.06-foss-2022a	✅

Rust

Rust is a systems programming language that runs blazingly fast, prevents segfaults, and guarantees thread safety.

Versions:

Module	Default
module load Rust/1.65.0-GCCcore-12.2.0	✅
module load Rust/1.60.0-GCCcore-11.3.0
module load Rust/1.54.0-GCCcore-11.2.0
module load Rust/1.52.1-GCCcore-10.3.0

ScaFaCoS

ScaFaCoS is a library of scalable fast coulomb solvers.

Versions:

Module	Default
module load ScaFaCoS/1.0.1-intel-2020a	✅
module load ScaFaCoS/1.0.1-foss-2021b

ScaLAPACK

The ScaLAPACK (or Scalable LAPACK) library includes a subset of LAPACK routines redesigned for distributed memory MIMD parallel computers.

Versions:

Module	Default
module load ScaLAPACK/2.2.0-gompi-2022a-fb	✅
module load ScaLAPACK/2.1.0-gompic-2020b
module load ScaLAPACK/2.1.0-gompi-2021b-fb
module load ScaLAPACK/2.1.0-gompi-2021a-fb
module load ScaLAPACK/2.1.0-gompi-2020b
module load ScaLAPACK/2.1.0-gompi-2020a
module load ScaLAPACK/2.0.2-gompic-2019b
module load ScaLAPACK/2.0.2-gompic-2019a-OpenBLAS-0.3.5
module load ScaLAPACK/2.0.2-gompi-2019b
module load ScaLAPACK/2.0.2-gompi-2019a-OpenBLAS-0.3.5
module load ScaLAPACK/2.0.2-gompi-2018b-OpenBLAS-0.3.1

scikit-build

Scikit-Build, or skbuild, is an improved build system generator for CPython C/C++/Fortran/Cython extensions.

Versions:

Module	Default
module load scikit-build/0.15.0-GCCcore-11.2.0	✅
module load scikit-build/0.11.1-fosscuda-2020b
module load scikit-build/0.11.1-foss-2020b
module load scikit-build/0.11.1-GCCcore-11.2.0
module load scikit-build/0.11.1-GCCcore-10.3.0
module load scikit-build/0.10.0-foss-2020a-Python-3.8.2

SciPy-bundle

Bundle of Python packages for scientific software

Versions:

Module	Default
module load SciPy-bundle/2023.02-gfbf-2022b	✅
module load SciPy-bundle/2022.05-intel-2022a
module load SciPy-bundle/2022.05-foss-2022a
module load SciPy-bundle/2021.10-intel-2021b
module load SciPy-bundle/2021.10-foss-2021b
module load SciPy-bundle/2021.05-foss-2021a
module load SciPy-bundle/2020.11-fosscuda-2020b
module load SciPy-bundle/2020.11-foss-2020b
module load SciPy-bundle/2020.03-intel-2020a-Python-3.8.2
module load SciPy-bundle/2020.03-intel-2020a-Python-2.7.18
module load SciPy-bundle/2020.03-foss-2020a-Python-3.8.2
module load SciPy-bundle/2019.10-intel-2019b-Python-3.7.4
module load SciPy-bundle/2019.10-foss-2019b-Python-3.7.4
module load SciPy-bundle/2019.03-foss-2019a

SCons

SCons is a software construction tool.

Versions:

Module	Default
module load SCons/4.2.0-GCCcore-11.2.0	✅
module load SCons/4.0.1-GCCcore-10.2.0
module load SCons/3.0.5-GCCcore-8.2.0-Python-2.7.15
module load SCons/3.0.4-foss-2018b-Python-2.7.15

SCOTCH

Software package and libraries for sequential and parallel graph partitioning, static mapping, and sparse matrix block ordering, and sequential mesh and hypergraph partitioning.

Versions:

Module	Default
module load SCOTCH/6.1.2-iimpi-2021b	✅
module load SCOTCH/6.1.2-gompi-2022a
module load SCOTCH/6.1.2-gompi-2021b
module load SCOTCH/6.1.0-gompi-2021a

SDL2

SDL: Simple DirectMedia Layer, a cross-platform multimedia library

Versions:

Module	Default
module load SDL2/2.0.22-GCCcore-11.3.0	✅

Siesta

SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.

Versions:

Module	Default
module load Siesta/4.1.5-foss-2020a	✅

snappy

Snappy is a compression/decompression library. It does not aim for maximum compression, or compatibility with any other compression library; instead, it aims for very high speeds and reasonable compression.

Versions:

Module	Default
module load snappy/1.1.9-GCCcore-11.3.0	✅
module load snappy/1.1.9-GCCcore-11.2.0
module load snappy/1.1.8-GCCcore-9.3.0
module load snappy/1.1.8-GCCcore-10.3.0
module load snappy/1.1.8-GCCcore-10.2.0
module load snappy/1.1.7-GCCcore-8.3.0

spglib-python

Spglib for Python. Spglib is a library for finding and handling crystal symmetries written in C.

Versions:

Module	Default
module load spglib-python/2.0.0-intel-2022a	✅
module load spglib-python/2.0.0-foss-2022a
module load spglib-python/1.16.0-intel-2020a-Python-3.8.2
module load spglib-python/1.16.0-foss-2020b

SQLite

SQLite: SQL Database Engine in a C Library

Versions:

Module	Default
module load SQLite/3.39.4-GCCcore-12.2.0	✅
module load SQLite/3.38.3-GCCcore-11.3.0
module load SQLite/3.36-GCCcore-11.2.0
module load SQLite/3.35.4-GCCcore-10.3.0
module load SQLite/3.33.0-GCCcore-10.2.0
module load SQLite/3.31.1-GCCcore-9.3.0
module load SQLite/3.29.0-GCCcore-8.3.0
module load SQLite/3.27.2-GCCcore-8.2.0
module load SQLite/3.24.0-GCCcore-7.3.0

SuiteSparse

SuiteSparse is a collection of libraries manipulate sparse matrices.

Versions:

Module	Default
module load SuiteSparse/5.10.1-intel-2021b-METIS-5.1.0	✅

SWIG

SWIG is a software development tool that connects programs written in C and C++ with a variety of high-level programming languages.

Versions:

Module	Default
module load SWIG/4.0.2-GCCcore-10.3.0	✅
module load SWIG/4.0.2-GCCcore-10.2.0

Szip

Szip compression software, providing lossless compression of scientific data

Versions:

Module	Default
module load Szip/2.1.1-GCCcore-9.3.0
module load Szip/2.1.1-GCCcore-8.3.0
module load Szip/2.1.1-GCCcore-8.2.0
module load Szip/2.1.1-GCCcore-7.3.0
module load Szip/2.1.1-GCCcore-12.2.0	✅
module load Szip/2.1.1-GCCcore-11.3.0
module load Szip/2.1.1-GCCcore-11.2.0
module load Szip/2.1.1-GCCcore-10.3.0
module load Szip/2.1.1-GCCcore-10.2.0

tbb

Intel(R) Threading Building Blocks (Intel(R) TBB) lets you easily write parallel C++ programs that take full advantage of multicore performance, that are portable, composable and have future-proof scalability.

Versions:

Module	Default
module load tbb/2020.3-GCCcore-11.2.0	✅
module load tbb/2020.1-GCCcore-9.3.0

Tcl

Tcl (Tool Command Language) is a very powerful but easy to learn dynamic programming language, suitable for a very wide range of uses, including web and desktop applications, networking, administration, testing and many more.

Versions:

Module	Default
module load Tcl/8.6.9-GCCcore-8.3.0
module load Tcl/8.6.9-GCCcore-8.2.0
module load Tcl/8.6.8-GCCcore-7.3.0
module load Tcl/8.6.12-GCCcore-12.2.0	✅
module load Tcl/8.6.12-GCCcore-11.3.0
module load Tcl/8.6.11-GCCcore-11.2.0
module load Tcl/8.6.11-GCCcore-10.3.0
module load Tcl/8.6.10-GCCcore-9.3.0
module load Tcl/8.6.10-GCCcore-10.2.0

tcsh

Tcsh is an enhanced, but completely compatible version of the Berkeley UNIX C shell (csh). It is a command language interpreter usable both as an interactive login shell and a shell script command processor. It includes a command-line editor, programmable word completion, spelling correction, a history mechanism, job control and a C-like syntax.

Versions:

Module	Default
module load tcsh/6.22.04-GCCcore-10.3.0	✅
module load tcsh/6.22.03-GCCcore-10.3.0
module load tcsh/6.22.03-GCCcore-10.2.0
module load tcsh/6.22.02-GCCcore-9.3.0
module load tcsh/6.22.02-GCCcore-8.3.0

texlive

TeX is a typesetting language. Instead of visually formatting your text, you enter your manuscript text intertwined with TeX commands in a plain text file. You then run TeX to produce formatted output, such as a PDF file. Thus, in contrast to standard word processors, your document is a separate file that does not pretend to be a representation of the final typeset output, and so can be easily edited and manipulated.

Versions:

Module	Default
module load texlive/20210324-GCC-11.2.0	✅

time

The `time' command runs another program, then displays information about the resources used by that program, collected by the system while the program was running.

Versions:

Module	Default
module load time/1.9-GCCcore-8.3.0
module load time/1.9-GCCcore-10.3.0	✅

Tk

Tk is an open source, cross-platform widget toolchain that provides a library of basic elements for building a graphical user interface (GUI) in many different programming languages.

Versions:

Module	Default
module load Tk/8.6.12-GCCcore-11.3.0	✅
module load Tk/8.6.11-GCCcore-11.2.0
module load Tk/8.6.11-GCCcore-10.3.0
module load Tk/8.6.10-GCCcore-9.3.0
module load Tk/8.6.10-GCCcore-10.2.0

Tkinter

Tkinter module, built with the Python buildsystem

Versions:

Module	Default
module load Tkinter/3.9.6-GCCcore-11.2.0
module load Tkinter/3.8.6-GCCcore-10.2.0
module load Tkinter/3.8.2-GCCcore-9.3.0
module load Tkinter/3.10.4-GCCcore-11.3.0	✅
module load Tkinter/2.7.18-GCCcore-9.3.0

tmux

tmux is a terminal multiplexer: it enables a number of terminals to be created, accessed, and controlled from a single screen. tmux may be detached from a screen and continue running in the background, then later reattached.

Versions:

Module	Default
module load tmux/3.2a-GCCcore-11.2.0	✅
module load tmux/3.2a-GCCcore-10.3.0
module load tmux/3.2-GCCcore-9.3.0
module load tmux/3.2-GCCcore-10.2.0

tqdm

A fast, extensible progress bar for Python and CLI

Versions:

Module	Default
module load tqdm/4.64.0-GCCcore-11.3.0	✅

typing-extensions

Typing Extensions – Backported and Experimental Type Hints for Python

Versions:

Module	Default
module load typing-extensions/3.7.4.3-GCCcore-10.2.0	✅

UCC

UCC (Unified Collective Communication) is a collective communication operations API and library that is flexible, complete, and feature-rich for current and emerging programming models and runtimes.

Versions:

Module	Default
module load UCC/1.1.0-GCCcore-12.2.0	✅
module load UCC/1.0.0-GCCcore-11.3.0

UCX-CUDA

Unified Communication X An open-source production grade communication framework for data centric and high-performance applications This module adds the UCX CUDA support.

Versions:

Module	Default
module load UCX-CUDA/1.11.2-GCCcore-11.2.0-CUDA-11.4.1	✅

UCX

Unified Communication X An open-source production grade communication framework for data centric and high-performance applications

Versions:

Module	Default
module load UCX/1.9.0-GCCcore-10.2.0-CUDA-11.1.1
module load UCX/1.9.0-GCCcore-10.2.0
module load UCX/1.8.0-GCCcore-9.3.0
module load UCX/1.14.1-GCCcore-12.2.0	✅
module load UCX/1.13.1-GCCcore-12.2.0
module load UCX/1.12.1-GCCcore-11.3.0
module load UCX/1.11.2-GCCcore-11.2.0
module load UCX/1.10.0-GCCcore-10.3.0

UDUNITS

UDUNITS supports conversion of unit specifications between formatted and binary forms, arithmetic manipulation of units, and conversion of values between compatible scales of measurement.

Versions:

Module	Default
module load UDUNITS/2.2.28-GCCcore-11.3.0	✅
module load UDUNITS/2.2.28-GCCcore-10.3.0

UnZip

UnZip is an extraction utility for archives compressed in .zip format (also called "zipfiles"). Although highly compatible both with PKWARE's PKZIP and PKUNZIP utilities for MS-DOS and with Info-ZIP's own Zip program, our primary objectives have been portability and non-MSDOS functionality.

Versions:

Module	Default
module load UnZip/6.0-GCCcore-9.3.0
module load UnZip/6.0-GCCcore-12.2.0	✅
module load UnZip/6.0-GCCcore-11.3.0
module load UnZip/6.0-GCCcore-11.2.0
module load UnZip/6.0-GCCcore-10.3.0
module load UnZip/6.0-GCCcore-10.2.0

util-linux

Set of Linux utilities

Versions:

Module	Default
module load util-linux/2.38.1-GCCcore-12.2.0	✅
module load util-linux/2.38-GCCcore-11.3.0
module load util-linux/2.37-GCCcore-11.2.0
module load util-linux/2.36-GCCcore-10.3.0
module load util-linux/2.36-GCCcore-10.2.0
module load util-linux/2.35-GCCcore-9.3.0
module load util-linux/2.34-GCCcore-8.3.0

VMD

VMD is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.

Versions:

Module	Default
module load VMD/1.9.4a57-foss-2022a	✅

Voro++

Voro++ is a software library for carrying out three-dimensional computations of the Voronoi tessellation. A distinguishing feature of the Voro++ library is that it carries out cell-based calculations, computing the Voronoi cell for each particle individually. It is particularly well-suited for applications that rely on cell-based statistics, where features of Voronoi cells (eg. volume, centroid, number of faces) can be used to analyze a system of particles.

Versions:

Module	Default
module load Voro++/0.4.6-GCCcore-9.3.0
module load Voro++/0.4.6-GCCcore-11.2.0	✅

VTK

The Visualization Toolkit (VTK) is an open-source, freely available software system for 3D computer graphics, image processing and visualization. VTK consists of a C++ class library and several interpreted interface layers including Tcl/Tk, Java, and Python. VTK supports a wide variety of visualization algorithms including: scalar, vector, tensor, texture, and volumetric methods; and advanced modeling techniques such as: implicit modeling, polygon reduction, mesh smoothing, cutting, contouring, and Delaunay triangulation.

Versions:

Module	Default
module load VTK/9.1.0-foss-2021b	✅

Wannier90

A tool for obtaining maximally-localised Wannier functions

Versions:

Module	Default
module load Wannier90/3.1.0-intel-2022a	✅
module load Wannier90/3.1.0-intel-2021b
module load Wannier90/3.1.0-intel-2021a
module load Wannier90/3.1.0-intel-2020b
module load Wannier90/3.1.0-foss-2021a
module load Wannier90/3.1.0-foss-2020b

X11

The X Window System (X11) is a windowing system for bitmap displays

Versions:

Module	Default
module load X11/20221110-GCCcore-12.2.0	✅
module load X11/20220504-GCCcore-11.3.0
module load X11/20210802-GCCcore-11.2.0
module load X11/20210518-GCCcore-10.3.0
module load X11/20201008-GCCcore-10.2.0
module load X11/20200222-GCCcore-9.3.0
module load X11/20190717-GCCcore-8.3.0

x264

x264 is a free software library and application for encoding video streams into the H.264/MPEG-4 AVC compression format, and is released under the terms of the GNU GPL.

Versions:

Module	Default
module load x264/20220620-GCCcore-11.3.0	✅
module load x264/20210613-GCCcore-11.3.0
module load x264/20210613-GCCcore-11.2.0
module load x264/20210414-GCCcore-10.3.0
module load x264/20201026-GCCcore-10.2.0
module load x264/20191217-GCCcore-9.3.0
module load x264/20190925-GCCcore-8.3.0

x265

x265 is a free software library and application for encoding video streams into the H.265 AVC compression format, and is released under the terms of the GNU GPL.

Versions:

Module	Default
module load x265/3.5-GCCcore-11.3.0	✅
module load x265/3.5-GCCcore-11.2.0
module load x265/3.5-GCCcore-10.3.0
module load x265/3.3-GCCcore-9.3.0
module load x265/3.2-GCCcore-8.3.0

XCFun

Arbitrary order exchange-correlation functional library

Versions:

Module	Default
module load XCFun/2.1.1-GCCcore-11.3.0	✅

xorg-macros

X.org macros utilities.

Versions:

Module	Default
module load xorg-macros/1.19.3-GCCcore-12.2.0	✅
module load xorg-macros/1.19.3-GCCcore-11.3.0
module load xorg-macros/1.19.3-GCCcore-11.2.0
module load xorg-macros/1.19.3-GCCcore-10.3.0
module load xorg-macros/1.19.2-GCCcore-9.3.0
module load xorg-macros/1.19.2-GCCcore-8.3.0
module load xorg-macros/1.19.2-GCCcore-8.2.0
module load xorg-macros/1.19.2-GCCcore-7.3.0
module load xorg-macros/1.19.2-GCCcore-10.2.0

xprop

The xprop utility is for displaying window and font properties in an X server. One window or font is selected using the command line arguments or possibly in the case of a window, by clicking on the desired window. A list of properties is then given, possibly with formatting information.

Versions:

Module	Default
module load xprop/1.2.5-GCCcore-11.3.0	✅
module load xprop/1.2.5-GCCcore-10.2.0

xproto

X protocol and ancillary headers

Versions:

Module	Default
module load xproto/7.0.31-GCCcore-10.3.0	✅

xtb

xtb - An extended tight-binding semi-empirical program package.

Versions:

Module	Default
module load xtb/6.2.3-foss-2019b	✅

Xvfb

Xvfb is an X server that can run on machines with no display hardware and no physical input devices. It emulates a dumb framebuffer using virtual memory.

Versions:

Module	Default
module load Xvfb/21.1.3-GCCcore-11.3.0	✅
module load Xvfb/1.20.11-GCCcore-10.3.0

xxd

xxd is part of the VIM package and this will only install xxd, not vim! xxd converts to/from hexdumps of binary files.

Versions:

Module	Default
module load xxd/8.2.4220-GCCcore-11.2.0	✅

XZ

xz: XZ utilities

Versions:

Module	Default
module load XZ/5.2.7-GCCcore-12.2.0	✅
module load XZ/5.2.5-GCCcore-9.3.0
module load XZ/5.2.5-GCCcore-11.3.0
module load XZ/5.2.5-GCCcore-11.2.0
module load XZ/5.2.5-GCCcore-10.3.0
module load XZ/5.2.5-GCCcore-10.2.0
module load XZ/5.2.4-GCCcore-8.3.0
module load XZ/5.2.4-GCCcore-8.2.0
module load XZ/5.2.4-GCCcore-7.3.0

yaff

Yaff stands for 'Yet another force field'. It is a pythonic force-field code.

Versions:

Module	Default
module load yaff/1.6.0-intel-2020a-Python-3.8.2	✅

Yambo

Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics. Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf.

Versions:

Module	Default
module load Yambo/5.0.4-intel-2021a	✅

Yasm

Yasm: Complete rewrite of the NASM assembler with BSD license

Versions:

Module	Default
module load Yasm/1.3.0-GCCcore-9.3.0
module load Yasm/1.3.0-GCCcore-8.3.0
module load Yasm/1.3.0-GCCcore-11.3.0	✅
module load Yasm/1.3.0-GCCcore-11.2.0
module load Yasm/1.3.0-GCCcore-10.3.0

Z3

Z3 is a theorem prover from Microsoft Research.

Versions:

Module	Default
module load Z3/4.8.11-GCCcore-10.3.0
module load Z3/4.8.10-GCCcore-10.2.0
module load Z3/4.10.2-GCCcore-11.3.0	✅

ZeroMQ

ZeroMQ looks like an embeddable networking library but acts like a concurrency framework. It gives you sockets that carry atomic messages across various transports like in-process, inter-process, TCP, and multicast. You can connect sockets N-to-N with patterns like fanout, pub-sub, task distribution, and request-reply. It's fast enough to be the fabric for clustered products. Its asynchronous I/O model gives you scalable multicore applications, built as asynchronous message-processing tasks. It has a score of language APIs and runs on most operating systems.

Versions:

Module	Default
module load ZeroMQ/4.3.4-GCCcore-11.3.0	✅
module load ZeroMQ/4.3.4-GCCcore-10.3.0

Zip

Zip is a compression and file packaging/archive utility. Although highly compatible both with PKWARE's PKZIP and PKUNZIP utilities for MS-DOS and with Info-ZIP's own UnZip, our primary objectives have been portability and other-than-MSDOS functionality

Versions:

Module	Default
module load Zip/3.0-GCCcore-11.2.0	✅
module load Zip/3.0-GCCcore-10.3.0
module load Zip/3.0-GCCcore-10.2.0

zlib

zlib is designed to be a free, general-purpose, legally unencumbered -- that is, not covered by any patents -- lossless data-compression library for use on virtually any computer hardware and operating system.

Versions:

Module	Default
module load zlib/1.2.8
module load zlib/1.2.13	✅
module load zlib/1.2.12-GCCcore-12.2.0
module load zlib/1.2.12-GCCcore-11.3.0
module load zlib/1.2.12-GCCcore-10.3.0
module load zlib/1.2.12
module load zlib/1.2.11-GCCcore-9.3.0
module load zlib/1.2.11-GCCcore-9.2.0
module load zlib/1.2.11-GCCcore-8.3.0
module load zlib/1.2.11-GCCcore-8.2.0
module load zlib/1.2.11-GCCcore-7.3.0
module load zlib/1.2.11-GCCcore-11.3.0
module load zlib/1.2.11-GCCcore-11.2.0
module load zlib/1.2.11-GCCcore-10.3.0
module load zlib/1.2.11-GCCcore-10.2.0
module load zlib/1.2.11

zstd

Zstandard is a real-time compression algorithm, providing high compression ratios. It offers a very wide range of compression/speed trade-off, while being backed by a very fast decoder. It also offers a special mode for small data, called dictionary compression, and can create dictionaries from any sample set.

Versions:

Module	Default
module load zstd/1.5.2-GCCcore-12.2.0	✅
module load zstd/1.5.2-GCCcore-11.3.0
module load zstd/1.5.0-GCCcore-11.2.0
module load zstd/1.4.9-GCCcore-10.3.0
module load zstd/1.4.5-GCCcore-10.2.0
module load zstd/1.4.4-GCCcore-9.3.0

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Last update: September 10, 2024