Révision 6bbda834 README.md
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DockOnSurf |
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========== |
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DockOnSurf is a ode to systematically find the most stable geometry for molecules |
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on surfaces. |
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webpage: https://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf |
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Requirements: |
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* Python>=3.6 |
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* matplotlib~=3.2.1 |
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* numpy>=1.16.6 |
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* rdkit~=2019.9.3 |
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* scikit-learn~=0.23.1 |
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* hdbscan~=0.8.26 |
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* ase~=3.19.1 |
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* networkx>=2.4 |
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* python-daemon~=2.2.4 |
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* pymatgen~=2020.11.11 |
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* pycp2k~=0.2.2 |
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Installation: |
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Add ``~/dockonsurf`` to your $PATH (assuming ``~/dockonsurf`` is where your DockOnSurf folder is). |
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Testing |
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------- |
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(To be done) |
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Contact |
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Submit an issue in: |
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https://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf/issues |
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Please send us bug-reports, patches, code, ideas and questions. |
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Example |
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Formats disponibles : Unified diff