Adds cp2k script #38
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Adds cp2k script #38
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Here is the build version of the cookbook in this pull request: documentation.zip, you can view it locally by unzipping |
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This does not work because no CP2K actually gets installed throught the conda install. |
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DavideTisi
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Mar 5, 2024
| # Perform calculations using ASE calculator | ||
| # ========================================= | ||
| # Above we performed the calculations using an external bash script. ASE also provides a | ||
| # calculator class that we can use the perform the caclulations with pur input file |
Co-authored-by: Davide Tisi <[email protected]>
DavideTisi
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Mar 5, 2024
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Together with @PicoCentauri we would like to add an example for batched CP2K calculations from a list of ase.Atoms.
The example automatically installs cp2k and runs a testcalculation on a small frame.