dockonsurf / README.md @ 96d422c7
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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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------------- |
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* [Python](http://www.python.org/) >= 3.6 |
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* [Matplotlib](https://matplotlib.org) ~= 3.2.1 |
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* [NumPy](http://docs.scipy.org/doc/numpy/reference/) >= 1.16.6 |
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* [RDKit](https://rdkit.org/) ~= 2019.9.3 |
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* [scikit-learn](https://scikit-learn.org/) ~= 0.23.1 |
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* [HDBSCAN](https://hdbscan.readthedocs.io/en/latest/basic_hdbscan.html) ~= 0.8.26 |
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* [ASE](https://wiki.fysik.dtu.dk/ase/) ~= 3.19.1 |
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* [NetworkX](https://networkx.org/) >= 2.4 |
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* [python-daemon](https://pypi.org/project/python-daemon/) ~= 2.2.4 |
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* [pymatgen](https://pymatgen.org/) ~= 2020.11.11 |
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* [pycp2k](https://github.com/SINGROUP/pycp2k) ~= 0.2.2 |
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Installation: |
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------------- |
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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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------- |
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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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------- |
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(To be done) |
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