Carry out the screening of adsorbate coordinates on a surface
Moved get_rmsd from isolated.py to clustering.py and changed its functionality, now it expects a list of mol objects instead of a single mol object with multiple conformers in it.
Added read_coords function to read coordinates resulting from finished calculations.
Added 'local' and 'none' as possible batch queuing systems, to run calculations on the local computer and to not carry out the calculation at all (for debugging purposes).
Allow to convert, to rdkit.Mol object, xyz files containing multiple geometries, taking into consideration only the last one.
Reorganized job submission, every batch_q_sys submitting function is directly called from run_calc. Updated requirements.txt
Add hydrogen atoms before the conformer generation.
check_bak function checks if the target file_name is a directory or a file instead of checking if the name is present on the cwd. prep_cp2k works with the filename instead of the whole absolute filepath. Changed the warning message accordingly
Added hidden files to .gitignore and Changed Information displayed on the log for the MMFF Opt.
The .gitignore file does not ignore itself anymore.
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