Implement add_adsorbate function which extends the functionality of ase.build.add_adsorbate by enabling to change the z coordinate and the axis perpendicular to the surface.
Added surf_file and molec_neigh_ctrs options to the input reading. Added hematite surface file to tests.
Reformatting files, added documentation and getting rid of useless pieces of code.
Implemented get_atom_coords and vect_avg
Designed structure of screening.py
Included surf_file, molec_neigh_ctrs and surf_norm_vect as input parameters
str2list accepts float numbers if it is called with the func=float argument.
Updated documentation
When clustering does not converge return every point as exemplar.
When a SDF mol file has no explicit hydrogen atoms it adds them before converting it to the adequate format.
Correct indentation for all submitted jobs
Corrected the extraction of MOI from a list of mol objects. For the plotting of graphs in clustering.py renamed boolean var debug to plot and added a check-backup on the plot file. Removed useless chunk on isolated.py.
Changed the import statement of internal libraries. Added logging to utilities.py
Moved check_bak from calculation.py to utilities.py and try_command from dos_input.py to utilities.py
Implemented function to read energies of a set of finished calculations. Implemented auxiliary function equivalent to bash tail. Reformat blank spaces and add TODO lines
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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