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Merge pull request EESSI#678 from EESSIbot/update-software-overview-1770817181
update overview of available software
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‎docs/available_software/data/json_data.json‎

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‎docs/available_software/data/json_data_detail.json‎

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‎docs/available_software/detail/AmberTools.md‎

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---
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hide:
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json_ld:
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'@context': https://schema.org
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'@type': SoftwareApplication
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applicationCategory: DeveloperApplication
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description: AmberTools consists of several independently developed packages that
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work well by themselves, and with Amber itself. The suite can also be used to
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carry out complete molecular dynamics simulations, with either explicit water
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or generalized Born solvent models.
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license: Not confirmed
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name: AmberTools
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offers:
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'@type': Offer
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price: 0
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operatingSystem: LINUX
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review:
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'@type': Review
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author:
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'@type': Organization
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name: EESSI
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reviewBody: Application has been successfully made available on all architectures
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supported by EESSI
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reviewRating:
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'@type': Rating
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ratingValue: 5
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softwareRequirements: See https://www.eessi.io/docs/ for how to make EESSI available
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on your system
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softwareVersion: '[''AmberTools/23.6-foss-2023a'']'
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url: https://ambermd.org/
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---
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AmberTools
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==========
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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.
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https://ambermd.org/
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# Available modules
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The overview below shows which AmberTools installations are available per target architecture in EESSI, ordered based on software version (new to old).
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To start using AmberTools, load one of these modules using a `module load` command like:
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```shell
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module load AmberTools/23.6-foss-2023a
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```
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*(This data was automatically generated on {{ generated_time }})*
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| |aarch64/generic|aarch64/a64fx|aarch64/neoverse_n1|aarch64/neoverse_v1|aarch64/nvidia/grace|x86_64/generic|x86_64/amd/zen2|x86_64/amd/zen3|x86_64/amd/zen4|x86_64/intel/cascadelake|x86_64/intel/haswell|x86_64/intel/icelake|x86_64/intel/sapphirerapids|x86_64/intel/skylake_avx512|
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|AmberTools/23.6-foss-2023a|x|x|x|x|x|x|x|x|x|x|x|x|x|x|

‎docs/available_software/detail/CoordgenLibs.md‎

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---
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hide:
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json_ld:
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'@context': https://schema.org
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'@type': SoftwareApplication
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applicationCategory: DeveloperApplication
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description: Schrodinger-developed 2D Coordinate Generation
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license: Not confirmed
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name: CoordgenLibs
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offers:
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'@type': Offer
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price: 0
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operatingSystem: LINUX
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review:
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'@type': Review
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author:
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'@type': Organization
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name: EESSI
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reviewBody: Application has been successfully made available on all architectures
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supported by EESSI
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reviewRating:
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'@type': Rating
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ratingValue: 5
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softwareRequirements: See https://www.eessi.io/docs/ for how to make EESSI available
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on your system
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softwareVersion: '[''CoordgenLibs/3.0.2-gompi-2023a'']'
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url: https://github.com/schrodinger/coordgenlibs
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---
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CoordgenLibs
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============
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Schrodinger-developed 2D Coordinate Generation
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https://github.com/schrodinger/coordgenlibs
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# Available modules
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The overview below shows which CoordgenLibs installations are available per target architecture in EESSI, ordered based on software version (new to old).
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To start using CoordgenLibs, load one of these modules using a `module load` command like:
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```shell
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module load CoordgenLibs/3.0.2-gompi-2023a
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```
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*(This data was automatically generated on {{ generated_time }})*
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|CoordgenLibs/3.0.2-gompi-2023a|x|x|x|x|x|x|x|x|x|x|x|x|x|x|

‎docs/available_software/detail/OpenBabel.md‎

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json_ld:
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'@context': https://schema.org
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'@type': SoftwareApplication
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applicationCategory: DeveloperApplication
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description: Open Babel is a chemical toolbox designed to speak the many languages
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of chemical data. It's an open, collaborative project allowing anyone to search,
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convert, analyze, or store data from molecular modeling, chemistry, solid-state
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materials, biochemistry, or related areas.
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license: Not confirmed
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name: OpenBabel
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offers:
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'@type': Offer
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price: 0
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operatingSystem: LINUX
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review:
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'@type': Review
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author:
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'@type': Organization
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name: EESSI
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reviewBody: Application has been successfully made available on all architectures
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supported by EESSI
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reviewRating:
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'@type': Rating
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ratingValue: 5
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softwareRequirements: See https://www.eessi.io/docs/ for how to make EESSI available
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on your system
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softwareVersion: '[''OpenBabel/3.1.1-gompi-2023a'']'
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url: https://openbabel.org
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---
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OpenBabel
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=========
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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.
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https://openbabel.org
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# Available modules
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The overview below shows which OpenBabel installations are available per target architecture in EESSI, ordered based on software version (new to old).
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To start using OpenBabel, load one of these modules using a `module load` command like:
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```shell
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module load OpenBabel/3.1.1-gompi-2023a
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```
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|OpenBabel/3.1.1-gompi-2023a|x|x|x|x|x|x|x|x|x|x|x|x|x|x|

‎docs/available_software/detail/acpype.md‎

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json_ld:
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'@context': https://schema.org
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'@type': SoftwareApplication
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applicationCategory: DeveloperApplication
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description: A tool based in Python to use Antechamber to generate topologies for
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chemical compounds andto interface with others python applications like CCPN and
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ARIA.
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license: Not confirmed
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name: acpype
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offers:
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'@type': Offer
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price: 0
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operatingSystem: LINUX
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review:
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'@type': Review
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author:
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'@type': Organization
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name: EESSI
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reviewBody: Application has been successfully made available on all architectures
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supported by EESSI
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reviewRating:
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'@type': Rating
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ratingValue: 5
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softwareRequirements: See https://www.eessi.io/docs/ for how to make EESSI available
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on your system
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softwareVersion: '[''acpype/2023.10.27-foss-2023a'']'
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url: https://github.com/alanwilter/acpype
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---
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acpype
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======
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A tool based in Python to use Antechamber to generate topologies for chemical compounds andto interface with others python applications like CCPN and ARIA.
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https://github.com/alanwilter/acpype
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# Available modules
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The overview below shows which acpype installations are available per target architecture in EESSI, ordered based on software version (new to old).
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To start using acpype, load one of these modules using a `module load` command like:
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```shell
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module load acpype/2023.10.27-foss-2023a
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```
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*(This data was automatically generated on {{ generated_time }})*
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### acpype/2023.10.27-foss-2023a
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This is a list of extensions included in the module:
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acpype-2023.10.27

‎docs/available_software/detail/build.md‎

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json_ld:
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'@context': https://schema.org
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'@type': SoftwareApplication
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applicationCategory: DeveloperApplication
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description: A simple, correct Python build frontend.
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license: Not confirmed
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name: build
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offers:
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'@type': Offer
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price: 0
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operatingSystem: LINUX
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review:
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'@type': Review
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author:
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'@type': Organization
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name: EESSI
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reviewBody: Application has been successfully made available on all architectures
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supported by EESSI
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reviewRating:
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'@type': Rating
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ratingValue: 5
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softwareRequirements: See https://www.eessi.io/docs/ for how to make EESSI available
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on your system
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softwareVersion: '[''build/1.0.3-GCCcore-12.3.0'']'
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url: https://github.com/pypa/build
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---
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build
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=====
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A simple, correct Python build frontend.
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https://github.com/pypa/build
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# Available modules
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The overview below shows which build installations are available per target architecture in EESSI, ordered based on software version (new to old).
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To start using build, load one of these modules using a `module load` command like:
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```shell
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module load build/1.0.3-GCCcore-12.3.0
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```
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*(This data was automatically generated on {{ generated_time }})*
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| :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
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|build/1.0.3-GCCcore-12.3.0|x|x|x|x|x|x|x|x|x|x|x|x|x|x|
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### build/1.0.3-GCCcore-12.3.0
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This is a list of extensions included in the module:
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build-1.0.3, pyproject_hooks-1.0.0

‎docs/available_software/detail/maeparser.md‎

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json_ld:
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'@context': https://schema.org
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'@type': SoftwareApplication
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applicationCategory: DeveloperApplication
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description: maeparser is a parser for Schrodinger Maestro files.
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license: Not confirmed
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name: maeparser
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offers:
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'@type': Offer
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price: 0
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operatingSystem: LINUX
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review:
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'@type': Review
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author:
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'@type': Organization
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name: EESSI
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reviewBody: Application has been successfully made available on all architectures
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supported by EESSI
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reviewRating:
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'@type': Rating
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ratingValue: 5
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softwareRequirements: See https://www.eessi.io/docs/ for how to make EESSI available
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on your system
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softwareVersion: '[''maeparser/1.3.1-gompi-2023a'']'
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url: https://github.com/schrodinger/maeparser
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---
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maeparser
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=========
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maeparser is a parser for Schrodinger Maestro files.
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https://github.com/schrodinger/maeparser
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# Available modules
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The overview below shows which maeparser installations are available per target architecture in EESSI, ordered based on software version (new to old).
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To start using maeparser, load one of these modules using a `module load` command like:
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```shell
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module load maeparser/1.3.1-gompi-2023a
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```
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*(This data was automatically generated on {{ generated_time }})*
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| |aarch64/generic|aarch64/a64fx|aarch64/neoverse_n1|aarch64/neoverse_v1|aarch64/nvidia/grace|x86_64/generic|x86_64/amd/zen2|x86_64/amd/zen3|x86_64/amd/zen4|x86_64/intel/cascadelake|x86_64/intel/haswell|x86_64/intel/icelake|x86_64/intel/sapphirerapids|x86_64/intel/skylake_avx512|
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| :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
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|maeparser/1.3.1-gompi-2023a|x|x|x|x|x|x|x|x|x|x|x|x|x|x|

‎docs/available_software/detail/poetry.md‎

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on your system
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softwareVersion: '[''poetry/1.5.1-GCCcore-12.3.0'', ''poetry/1.6.1-GCCcore-13.2.0'']'
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softwareVersion: '[''poetry/1.5.1-GCCcore-12.3.0'', ''poetry/1.6.1-GCCcore-13.2.0'',
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''poetry/1.7.1-GCCcore-12.3.0'']'
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url: https://python-poetry.org
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---
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To start using poetry, load one of these modules using a `module load` command like:
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```shell
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module load poetry/1.6.1-GCCcore-13.2.0
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module load poetry/1.7.1-GCCcore-12.3.0
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```
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### poetry/1.7.1-GCCcore-12.3.0
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This is a list of extensions included in the module:
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attrs-23.2.0, CacheControl-0.13.1, certifi-2023.11.17, charset-normalizer-3.3.2, cleo-2.1.0, crashtest-0.4.1, dulwich-0.21.7, fastjsonschema-2.19.1, html5lib-1.1, idna-3.6, importlib_metadata-7.0.1, installer-0.7.0, jaraco.classes-3.3.0, jeepney-0.8.0, jsonschema-4.21.0, jsonschema_specifications-2023.12.1, keyring-24.3.0, lockfile-0.12.2, more-itertools-10.2.0, msgpack-1.0.7, pexpect-4.9.0, pkginfo-1.9.6, platformdirs-3.11.0, poetry-1.7.1, poetry_core-1.8.1, poetry_plugin_export-1.6.0, ptyprocess-0.7.0, pyrsistent-0.20.0, rapidfuzz-3.6.1, referencing-0.32.1, requests-2.31.0, requests-toolbelt-1.0.0, rpds_py-0.17.1, SecretStorage-3.3.3, shellingham-1.5.4, six-1.16.0, tomlkit-0.12.3, urllib3-2.1.0, webencodings-0.5.1, zipp-3.17.0
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This is a list of extensions included in the module:

‎mkdocs.yml‎

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- icon: fontawesome/brands/twitter
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link: https://twitter.com/eessi_hpc
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# this gets auto-updated via update_generated_time.sh script run in update_available_software.yml action
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generated_time: "Fri, 06 Feb 2026 at 13:12:13 UTC"
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generated_time: "Wed, 11 Feb 2026 at 13:39:38 UTC"
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slack_invite_url: "https://join.slack.com/t/eessi-hpc/shared_invite/zt-2wg10p26d-m_CnRB89xQq3zk9qxf1k3g"
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extra_javascript:
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# mermaid diagram

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