orca-helpers merge requestshttps://gitlab.gwdg.de/orca-helpers/orca-helpers/-/merge_requests2020-08-20T12:53:25Zhttps://gitlab.gwdg.de/orca-helpers/orca-helpers/-/merge_requests/1pdbman2020-08-20T12:53:25ZbfloesepdbmanAdd pdbman script for analyzing and editing PDB files to use as input for Orca QMMMAdd pdbman script for analyzing and editing PDB files to use as input for Orca QMMMhttps://gitlab.gwdg.de/orca-helpers/orca-helpers/-/merge_requests/2Update README.md2020-09-02T08:33:32ZbfloeseUpdate README.mdhttps://gitlab.gwdg.de/orca-helpers/orca-helpers/-/merge_requests/3Update README.md2020-09-23T13:17:06ZbfloeseUpdate README.mdhttps://gitlab.gwdg.de/orca-helpers/orca-helpers/-/merge_requests/4Error handling loewdin2021-04-27T15:07:21ZbfloeseError handling loewdinSample of error handling for the case that an invalid atom type is given resulting in a ValueError.
Also I snuck in printing in place because that seemed like a reasonable thing the user would want.Sample of error handling for the case that an invalid atom type is given resulting in a ValueError.
Also I snuck in printing in place because that seemed like a reasonable thing the user would want.bfloesebfloesehttps://gitlab.gwdg.de/orca-helpers/orca-helpers/-/merge_requests/5Cube list support2021-04-29T15:28:14ZbfloeseCube list supportSupport range of orbitals in 'create_cube.py' so if consecutive ones are to be plotted they don't have to be entered one by one. Also some error handling.Support range of orbitals in 'create_cube.py' so if consecutive ones are to be plotted they don't have to be entered one by one. Also some error handling.bfloesebfloesehttps://gitlab.gwdg.de/orca-helpers/orca-helpers/-/merge_requests/6Loew active orbs2021-07-13T10:02:11Zn.spillerLoew active orbsoptionally give active orbital range with --suggest and active orbitals will be compared with the current selection for largest orbital contributionsoptionally give active orbital range with --suggest and active orbitals will be compared with the current selection for largest orbital contributionshttps://gitlab.gwdg.de/orca-helpers/orca-helpers/-/merge_requests/7Update orca_helpers/gbw_files/create_cube/README.md2022-01-14T13:05:21Zn.spillerUpdate orca_helpers/gbw_files/create_cube/README.md