ACCESS Resource Provider Software Discovery

QuantumEspresso v7.2

Module: QuantumEspresso/7.2

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).

Domain: Materials Sciences

Keywords: DFT ab initio pseudopotential

VMD v1.9.3

Module: VMD/1.9.3

Visual Molecular Dynamics

Keywords: VMD

anaconda3 v2022.10

Module: anaconda3/2022.10

Anaconda is a free and open-source distribution of the Python and R programming languages for scientific computing, that aims to simplify package management and deployment. Package versions are managed by the package management system conda.

Domain: Open data science platform

Keywords: python R

prodigal v2.6.3

Module: prodigal/2.6.3

Fast, reliable protein-coding gene prediction for prokaryotic genomes.

Domain: Biological Sciences

Keywords: singularity bioinformatics

QuantumEspresso v6.7

Module: QuantumEspresso/6.7

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).

Domain: Materials Sciences

Keywords: DFT ab initio pseudopotential

nwchem v7.0.2

Module: nwchem/7.0.2

High-performance computational chemistry software

Domain: Computational Chemistry

Keywords:

cuDNN v8.0.4

Module: cuDNN/8.0.4

Domain: Libraries/GPU

python v3.8.6

Module: python/3.8.6

The Python programming language.

Domain: programming language

Keywords: python python3

nvhpc v20.11

Module: nvhpc/20.11

Purpose ------- PGI Compilers pgcc, pgc++, pgf90, pgf95, and pgfortran and OpenMPI included

Domain: Compiler

python v2.7.18

Module: python/2.7.18

The Python programming language.

Domain: programming language

Keywords: python python2

minialign v0.6.0

Module: minialign/0.6.0

Minialign is a little bit fast and moderately accurate nucleotide sequence alignment tool designed for PacBio and Nanopore long reads. It is built on three key algorithms, minimizer-based index of the minimap overlapper, array-based seed chaining, and SIMD-parallel Smith-Waterman-Gotoh extension.

Domain: Other

Keywords: singularity bioinformatics

rnaview vlatest

Module: rnaview/latest

The RNAView program generates 2-dimensional displays of RNA/DNA secondary structures with tertiary interactions.

Domain: Biological Sciences

Keywords: singularity bioinformatics

intel-compiler32 v2023.2.1

Module: intel-compiler32/2023.2.1

MuST v1.5

Module: MuST/1.5

MuST is software package designed for performing ab initio electornic structure calculations for metals, alloys, and nanostructures. It is an all-electron DFT code based on multiple scattering theory, also known as KKR method, and Green function techniques.

Domain: Materials Sciences

Keywords: DFT ab initio multiple scattering theory Green function KKR KKR-CPA LSMS

VASP v6.3.2+VTST+VASPsol++

Module: VASP/6.3.2+VTST+VASPsol++

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. VASP is not public domain software, and PSC does not provide public access to it. You must have your own VASP license in order to use it on Bridges-2. To use VASP on Bridges-2, submit the VASP request form, verifying your license information. Once you have submitted the VASP request form and your

Domain: Materials Sciences

Keywords: DFT ab initio pseudopotential

openmpi v4.0.2-gcc8.3.1

Module: openmpi/4.0.2-gcc8.3.1

The 4.0.2-gcc8.3.1 modulefile defines paths and environment variables for using OpenMPI 4.0.2 built with the gcc 8.3.1 compilers. This is to be run on the Bridges2 regular and GPU nodes.

Domain: Libraries

openmpi v4.0.5-nvhpc20.11

Module: openmpi/4.0.5-nvhpc20.11

Purpose ------- PGI Compilers pgcc, pgc++, pgf90, pgf95, and pgfortran and OpenMPI 4.0.5 included

Domain: libraries

matlab vR2025b

Module: matlab/R2025b

Domain: libraries

Keywords: Matlab

gurobi v11.0.0

Module: gurobi/11.0.0

The fastest and most powerful mathematical programming solver available for LP, QP and MIP (MILP, MIQP, and MIQCP) problems.

Domain: libraries

intel-mkl v2020.4.304

Module: intel-mkl/2020.4.304

Intel Math Kernel Library.

Domain: libraries

Keywords: MKL Math Kernel Library

gcc v13.2.1-p20240113

Module: gcc/13.2.1-p20240113

anaconda3 v2020.11

Module: anaconda3/2020.11

Anaconda is a free and open-source distribution of the Python and R programming languages for scientific computing, that aims to simplify package management and deployment. Package versions are managed by the package management system conda.

Domain: Open data science platform

Keywords: python R

GATK v4.1.9.0

Module: GATK/4.1.9.0

The GATK is the industry standard for identifying SNPs and indels in germline DNA and RNAseq data.

Domain: Biological Sciences

Keywords: singularity bioinformatics

bowtie2 v2.4.4

Module: bowtie2/2.4.4

bowtie2 is an ultrafast and memory-efficient tool for aligning sequencing reads to long reference sequences

Domain: Biological Sciences

Keywords: singularity bioinformatics

nvhpc v22.9

Module: nvhpc/22.9

Purpose ------- PGI Compilers pgcc, pgc++, pgf90, pgf95, and pgfortran also called nvc, nvc++ and nvfortran

Domain: Compiler