Révision b02197ea README.md
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webpage: https://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf |
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Features |
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* Generate a handful of adsorbate-surface structures by |
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combining: |
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* surface sites |
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* adsorbate's anchoring points |
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* conformers |
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* orientations |
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* probe dissociation of acidic H |
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* Guess the direction where to place the adsorbate. |
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Useful for nanoparticles or stepped/kinked surfaces. |
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* Sample different orientations efficiently by using internal angles. |
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* Detect and correct atomic clashes. |
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* Optimize the geometry of the generated structures using CP2K or VASP. |
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* Submit jobs to your computing center and check if they have finished normally. |
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* Track progress by logging all events on a log file. |
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* Customize the execution by changing chemically meaningful the edition of a simple input file. |
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Installation: |
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------------- |
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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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Example |
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------- |
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Execute DockOnSurf by typing |
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dockonsurf.py -i dockonsurf.inp |
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where `dockonsurf.inp` is the dockonsurf input file. See a sample [here](https://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf/repository/revisions/master/entry/examples/dockonsurf.inp). |
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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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Contact/Contribute
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Submit an issue in: |
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Please send us bug-reports, patches, code, ideas and questions. |
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License |
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Example |
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------- |
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(To be done) |
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DockOnSurf is licensed under the MIT license. |
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Formats disponibles : Unified diff