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Merge branch 'main' of https://github.com/EESSI/docs into EESSI-happy-hour-024
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‎docs/available_software/data/json_data.json‎

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‎docs/available_software/detail/ASE.md‎

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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: '[''ASE/3.22.1-gfbf-2022b'']'
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softwareVersion: '[''ASE/3.22.1-gfbf-2022b'', ''ASE/3.22.1-gfbf-2023a'']'
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url: https://wiki.fysik.dtu.dk/ase
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---
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To start using ASE, load one of these modules using a `module load` command like:
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```shell
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module load ASE/3.22.1-gfbf-2022b
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module load ASE/3.22.1-gfbf-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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|ASE/3.22.1-gfbf-2023a|x|x|x|x|x|x|x|x|x|x|x|x|x|x|
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### ASE/3.22.1-gfbf-2023a
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This is a list of extensions included in the module:
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ase-3.22.1, ase-ext-20.9.0, pytest-mock-3.11.1
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### ASE/3.22.1-gfbf-2022b
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This is a list of extensions included in the module:

‎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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| :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
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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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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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| |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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|CoordgenLibs/3.0.2-gompi-2023a|x|x|x|x|x|x|x|x|x|x|x|x|x|x|

‎docs/available_software/detail/GTS.md‎

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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: GTS stands for the GNU Triangulated Surface Library.It is an Open Source
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Free Software Library intended to provide a set of usefulfunctions to deal with
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3D surfaces meshed with interconnected triangles.
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license: Not confirmed
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name: GTS
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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: '[''GTS/0.7.6-GCCcore-12.3.0'']'
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url: http://gts.sourceforge.net/
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---
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GTS
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===
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GTS stands for the GNU Triangulated Surface Library.It is an Open Source Free Software Library intended to provide a set of usefulfunctions to deal with 3D surfaces meshed with interconnected triangles.
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http://gts.sourceforge.net/
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# Available modules
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The overview below shows which GTS installations are available per target architecture in EESSI, ordered based on software version (new to old).
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To start using GTS, load one of these modules using a `module load` command like:
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```shell
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module load GTS/0.7.6-GCCcore-12.3.0
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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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|GTS/0.7.6-GCCcore-12.3.0|x|x|x|x|x|x|x|x|x|x|x|x|x|x|

‎docs/available_software/detail/Graphviz.md‎

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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: Graphviz is open source graph visualization software. Graph visualization
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is a way of representing structural information as diagrams of abstract graphs
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and networks. It has important applications in networking, bioinformatics, software
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engineering, database and web design, machine learning, and in visual interfaces
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for other technical domains.
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license: Not confirmed
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name: Graphviz
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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: '[''Graphviz/8.1.0-GCCcore-12.3.0'']'
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url: https://www.graphviz.org/
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---
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Graphviz
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========
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Graphviz is open source graph visualization software. Graph visualization is a way of representing structural information as diagrams of abstract graphs and networks. It has important applications in networking, bioinformatics, software engineering, database and web design, machine learning, and in visual interfaces for other technical domains.
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https://www.graphviz.org/
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# Available modules
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The overview below shows which Graphviz installations are available per target architecture in EESSI, ordered based on software version (new to old).
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To start using Graphviz, load one of these modules using a `module load` command like:
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```shell
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module load Graphviz/8.1.0-GCCcore-12.3.0
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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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|Graphviz/8.1.0-GCCcore-12.3.0|x|x|x|x|x|x|x|x|x|x|x|x|x|x|

‎docs/available_software/detail/OpenBabel.md‎

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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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*(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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|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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| |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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|acpype/2023.10.27-foss-2023a|x|x|x|x|x|x|x|x|x|x|x|x|x|x|
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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

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