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Modules avx512: Difference between revisions
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| align="center" | [https://www.cgal.org/ cgal] | | align="center" | [https://www.cgal.org/ cgal] | ||
| align="center" | math | | align="center" | math | ||
| align="center" | 4.9, 4.14.3, 5.2.4 | | align="center" | 4.9, 4.14.3, 5.2.4, 5.5.2 | ||
| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: 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. Homepage: https://www.cgal.org/ URL: https://www.cgal.org/ Keyword:math<br /><br /><br /></div> | | <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: 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. Homepage: https://www.cgal.org/ URL: https://www.cgal.org/ Keyword:math<br /><br /><br /></div> | ||
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| align="center" | [https://graph-tool.skewed.de/ graph-tool] | | align="center" | [https://graph-tool.skewed.de/ graph-tool] | ||
| align="center" | - | | align="center" | - | ||
| align="center" | 2.37, 2.45 | | align="center" | 2.37, 2.45, 2.56 | ||
| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: Graph-tool is an efficient Python module for manipulation and statistical analysis of graphs (a.k.a. networks). Contrary to most other python modules with similar functionality, the core data structures and algorithms are implemented in C++, making extensive use of template metaprogramming, based heavily on the Boost Graph Library. This confers it a level of performance that is comparable (both in memory usage and computation time) to that of a pure C/C++ library. Homepage: https://graph-tool.skewed.de/ URL: https://graph-tool.skewed.de/ Compatible modules: python/3.8, python/3.9, python/3.10<br /><br /><br /></div> | | <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: Graph-tool is an efficient Python module for manipulation and statistical analysis of graphs (a.k.a. networks). Contrary to most other python modules with similar functionality, the core data structures and algorithms are implemented in C++, making extensive use of template metaprogramming, based heavily on the Boost Graph Library. This confers it a level of performance that is comparable (both in memory usage and computation time) to that of a pure C/C++ library. Homepage: https://graph-tool.skewed.de/ URL: https://graph-tool.skewed.de/ Compatible modules: python/3.8, python/3.9, python/3.10<br /><br /><br /></div> | ||
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| align="center" | [http://www.pwscf.org/ quantumespresso] | | align="center" | [http://www.pwscf.org/ quantumespresso] | ||
| align="center" | chem | | align="center" | chem | ||
| align="center" | 6.2.2, 6.3, 6.4.1, 6.5, 6.6, 6.7, 6.8, 7.0, 7.1 | | align="center" | 6.2.2, 6.3, 6.4.1, 6.5, 6.6, 6.7, 6.8, 7.0, 7.1, 7.2 | ||
| Documentation: [[Quantum ESPRESSO]]<div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: 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). This module includes thermo_pw add-on package. Homepage: http://www.pwscf.org/ URL: http://www.pwscf.org/ Keyword:chem<br /><br /><br /></div> | | Documentation: [[Quantum ESPRESSO]]<div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: 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). This module includes thermo_pw add-on package. Homepage: http://www.pwscf.org/ URL: http://www.pwscf.org/ Keyword:chem<br /><br /><br /></div> | ||
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| align="center" | bio | | align="center" | bio | ||
| align="center" | 3.0.2, 3.2.0, 3.2.1, 3.2.2, 4.0.0 | | align="center" | 3.0.2, 3.2.0, 3.2.1, 3.2.2, 4.0.0 | ||
| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: Trinotate is a comprehensive annotation suite designed for automatic functional annotation of transcriptomes, particularly de novo assembled transcriptomes, from model or non-model organisms. Homepage: https://trinotate.github.io/ URL: https://trinotate.github.io/ Extensions: CGI-4. | | <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: Trinotate is a comprehensive annotation suite designed for automatic functional annotation of transcriptomes, particularly de novo assembled transcriptomes, from model or non-model organisms. Homepage: https://trinotate.github.io/ URL: https://trinotate.github.io/ Extensions: CGI-4.51, Text::NSP-1.31 Keyword:bio<br /><br /><br /></div> | ||
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| align="center" | [https://triqs.github.io/triqs triqs] | | align="center" | [https://triqs.github.io/triqs triqs] | ||
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| align="center" | chem | | align="center" | chem | ||
| align="center" | 6.3.0, 6.3.3, 6.4.0, 6.4.1, 6.5.0, 6.5.1 | | align="center" | 6.3.0, 6.3.3, 6.4.0, 6.4.1, 6.5.0, 6.5.1 | ||
| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: xtb - Extended tight-binding semi-empirical quantum mechanics Homepage: https://github.com/grimme-lab/xtb URL: https://github.com/grimme-lab/xtb Compatible modules: python/3.8, python/3.9, python/3.10 Extensions: ase-3.22.1, Pint-0.19.2, pydantic-1.9.1, qcelemental-0.24.0, xtb-6.5. | | <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: xtb - Extended tight-binding semi-empirical quantum mechanics Homepage: https://github.com/grimme-lab/xtb URL: https://github.com/grimme-lab/xtb Compatible modules: python/3.8, python/3.9, python/3.10 Extensions: ase-3.22.1, Pint-0.19.2, pydantic-1.9.1, qcelemental-0.24.0, xtb-6.5.1 Keyword:chem<br /><br /><br /></div> | ||
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| align="center" | [https://github.com/xtensor-stack/xtensor xtensor] | | align="center" | [https://github.com/xtensor-stack/xtensor xtensor] | ||