Made the deletion of dummy atom more robust
When sampling over euler angles, prealign molecules so that the neighbors to the adsorption point face the opposite direction to the surface.
Added log message to print the number of structures selected at the refinement step.
Added log register to output the normal vector to the surface at the given site when calculated with asann. Added TODOs
Implemented automatic detection of normal vector to the adsorption site with ASANN. (Amend)
Implemented automatic detection of normal vector to the adsorption site with ASANN.
Corrected bug when comparing np.array with a list. Added TODO
Implemented new way to specify maximum jobs on running/pending status with only one keyword in the input. Reformat files.
Implemented the possibility to check adsorbate-surface overlap with both methods at the same time, height and sphere collision. Changed function order.
Reformat file. inp_vars['relaunch_err'] is not retrieved as it's not implemented yet. Warning added when both collision height and collision threshold are turned False.
When retrieving the min_coll_height value, the check of the surf_norm_vect is done within the get_min_coll_height function. Removed deprecated get_screen_rmsd function.
collision_threshold can hold False value.
get_surf_norm_vect returns a normalized vector.
check_expect_val accepts a custom message.
Allow max_structures to take False value and assign infinity
Implemented the possibility to chose the surface H acceptors
Adapted error messages, reformat code for readability, removed TODO, refactor variables, updated docstrings.
Implemented Periodic Boundary Conditions.
user definition of the maximum value of the helicopter rotation angle in chemcat angles
Implemented Chemcat Angles
Added TODOS
Added the possibility to return the angle with the symbol if the normal vector to the other two is parsed as optional argument
Adapted arguments due to changes in collect_coords in formats.py
Changed logger calls.
Corrected bug: Coordinates were not stored in the list in formats.py. Refactored screening.py file.
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