ACCESS Resource Provider Software Discovery

LAMMPS v 29Aug24-gnu

Module: LAMMPS/ 29Aug24-gnu

Classical molecular dynamics.

Domain: Materials Sciences

Keywords: molecular dynamics

QuantumEspresso v 7.3

Module: QuantumEspresso/ 7.3

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

irods-icommands v 4.3.0

Module: irods-icommands/ 4.3.0

iCommands, the default command line interface to iRODS.

Domain: Biological Sciences

Keywords: singularity bioinformatics

Visit v 3.1.4

Module: Visit/ 3.1.4

VisIt is an Open Source, interactive, scalable, visualization, animation and analysis tool.

Domain: Visualization

Keywords: visualization

QuantumEspresso v 6.7

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

intel-inspector v2023.2.0

Module: intel-inspector/2023.2.0

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

aocc v5.1.0

Module: aocc/5.1.0

AOCC loads AOCC compiler setup

intel-vtune v2023.2.0

Module: intel-vtune/2023.2.0

QuantumEspresso v 7.5

Module: QuantumEspresso/ 7.5

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

MMseqs2 v 18.8cc5c

Module: MMseqs2/ 18.8cc5c

MMseqs2 - Many-against-Many sequence searching

Domain: Bioinformatics

Keywords: sequence search protein nucleotide clustering

anaconda3 v2024.10-1

Module: anaconda3/2024.10-1

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

KNIME v 5.2.1

Module: KNIME/ 5.2.1

KNIME, the Konstanz Information Miner, is a free and open-source data analytics, reporting and integration platform. KNIME integrates various components for machine learning and data mining through its modular data pipelining Building Blocks of Analytics concept.

Domain: Other

Keywords: singularity utilities

QuantumEspresso v 7.2

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

QuantumEspresso v 6.7

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

samtools v 1.11.0

Module: samtools/ 1.11.0

Samtools is a suite of programs for interacting with high-throughput sequencing data.

Domain: Biological Sciences

Keywords: singularity bioinformatics

comsol v6.2

Module: comsol/6.2

The comsol/6.2 modulefile defines the default system paths and environment variables needed to use the contents of the comsol/6.2 package.

Domain: Finite elements

octave v 11.1.0

Module: octave/ 11.1.0

GNU Octave is software featuring a high-level programming language, primarily intended for numerical computations.

Domain: Other

Keywords: singularity utilities

samtools v 1.13.0

Module: samtools/ 1.13.0

samtools is a suite of programs for interacting with high-throughput sequencing data.

Domain: Biological Sciences

Keywords: singularity bioinformatics

vcf2maf v 1.6.21

Module: vcf2maf/ 1.6.21

Convert a VCF into a MAF, where each variant is annotated to only one of all possible gene isoforms

Domain: Biological Sciences

Keywords: singularity bioinformatics

matlab vR2021a

Module: matlab/R2021a

Domain: libraries

Keywords: Matlab

LAMMPS v 14Dec21

Module: LAMMPS/ 14Dec21

Classical molecular dynamics.

Domain: Materials Sciences

Keywords: molecular dynamics

fastx-toolkit v 0.0.14

Module: fastx-toolkit/ 0.0.14

The FASTX-Toolkit is a collection of command line tools for Short-Reads FASTA/FASTQ files preprocessing.

Domain: Biological Sciences

Keywords: singularity bioinformatics

intel-compiler v2023.2.1

Module: intel-compiler/2023.2.1

Anton3 MinIO Client (mc) Module v 1.0

Module: Anton3 MinIO Client (mc) Module/ 1.0

Provides access to Anton3 S3 storage via MinIO Client