Improved Input Reference manual with internal references to sections.
Detect collision now uses height above the surface and not the value of the coordinate of the axis perpendicular to the surface.
Added logo to the documentation
Added requirements.txt file for building documentation
Merge branch 'master' of gitlab.com:lch_interfaces/dockonsurf
Updated documentation.
Added sphinx requirement to build documentation
add README
Added options in sample input file dockonsurf.inp
Added documentation files.
Extended README.md
Extended the documentation
Updated README.md and added TODO.
Changed the use of largest value of the moments of inertia principal axis for the trace of the inertia tensor.
Corrected bug. prep_cp2k was taking the original input_file instead of the new one with the updated Project_name.
Corrected bug when printing isolated and refinement most stable structures.
Print the relative energy, of the structures obtained at the refinement step, respect the most stable one.
Added TODO
Make a multidimensional numpy array instead of a list of numpy arrays.
Add conformer info to the slab-molecule structure to allow traceability.
Print a warning message if it's not possible to detect normal vector.
Simplified the reading of coordinates and energies and the selection of conformers.
Moved import statements from module to run_isolated function.
Implemented function to check if a file is binary.
Changed docstring and variable names in check_finished_calcs to improvea readability.
Print the most stable conformer at the isolated stage.
Corrected bug when running with CP2K. No potcar_dir needs to be defined.
Updated README.md and requirements.txt.
Changed TODOs.
First version of the README.md.
Added CNRS website to LICENSE.
Added License.
Merge branch 'v2'
Added files to .gitignore
Implemented the automatic generation of POTCAR files.
Updated requirements.txt
Check for finished calculations is done without assuming output files are named *.out.
Corrected bug. Wrong pid in the initial message.
Submit jobs in human order.
Added blank line at the end of requirements.txt.
get_atom_coords now works on single sites and not on lists of sites-
Read directories in human order.
Change how warnings are caught in log file to allow reformatting its message to be prettier.
Log exceptions.
Added info message at start of DockOnSurf execution.
Daemonization of dockonsurf.py.
Coorected bug when reading cell from molec_file/surf_file.
Centering molecule in the simulation cell to avoid problems at the screening stage.
Corrected bug: exception not raised when atom type of h_acceptor is not a known atom type.
Check that ase can read OUTCAR, else consider the calculation as unfinished.
Added special_atoms on the reading of 'use_molec_file'.
Removed TODO.
Corrected import statement.
Corrected error when creating creating files in configuration directories.
Raise an error if no configurations are generated at the Screening stage. Corrected fallback value of collision_threshold option in input file.
Corrected error when input file names contained the mandatory file name but it was not exactly the name (eg. 'INCAR-iso').
Implemented read coordinates and energies for vasp calculation.
Implemented check on finished vasp calculation.
molec_file supports POSCAR/CONTCAR files.
Added else clause for the scheduler/batch_quequing_system. Changed fallback values. Adjust docstrings, reformat code and other stylistic changes.
Implemented the possibility to run calculations with VASP.
Updated dockonsurf.inp sample file.
Included warnings in log file.
Removed TODO
Added track for isolated conformer in screening.py
Corrected bug when extracting the most stable conformer.
Changed log message of Unrecognized job.
Implemented the possibility to exclude the molecule adsorption center from the collision detection.
Allow to customize adsorption height. Cleaned code.
Corrected bug when pre_opt was set to false, the default value of force_field parameter, in pre_opt_confs function, was 'MMFF' (in capitals) while inside the function it was compared to 'mmff' (in lower).
Corrected bug when reading a false value of use_molec_file.
Unified the call of prep_cp2k for differ run_types
Change project_name value in cp2k input to be the project_name value in dockonsurf input plus the run_type.
Updated keyword for turning on internal angles, from chemcat to internal.
Added clause to avoid duplicate configurations when sampling over Euler angles.
Corrected bug, old name of internal angles function.
Revert "Set of changes allowing to record orientational sampling efficiency. Although not to be included in the productive version, interesting to have them recorded in VCS."
This reverts commit b25f77a4
Set of changes allowing to record orientational sampling efficiency. Although not to be included in the productive version, interesting to have them recorded in VCS.
Renamed chemcat angles routines to internal. Removed warnings when some of internal angles were not available as they were producing excessive verbosity on log file.
Corrected bug on check of initial values.
Improved efficiency in chemcat orientational sampling.
Corrected docstring.
Added the possibility to carry out screening on a single conformer specified in a file. Rename variables.
Changed warning message
Added random seed to EmbedMultipleConfs to enable reproducibility
Updated requirement for version of scikit-learn
Implemented actual commands for LSF scheduler
Avoid to compare an array with a str leading to a warning.
Corrected bug: Due to molecule prealignment the molecule adsorption center coordinates were not anymore in there right position.
Corrected a typo and added info about the most stable structure on the log mesages if refinement.py.
Removed Capitalization on job name as it led to misunderstandings
corrected bug: All warnings were treated as exceptions. Moved the warnings.filterwarnings("error") inside get_exemplars_affty function to make only the AffinityPropagation warning to be caught as an exception and further registered in the log.
corrected bug: wrong assignement of norm_vect when set to 'auto'.
corrected bug: wrong import statement.
Catch AffinityPropagation warning and include it in the DockOnSurf logger.
Raise FileNotFoundError when no calculations finished normally.
Removed warning when dealing with non-3D molecules.
In align_molec, when the alignment center is at the baricenter of its neighbors, it uses the perpendicular vector to the nearest neighbor as target vector to align.