GitLab

Automatized changes to license and copyright information

See merge request nomad-lab/parser-octopus!1

clean up vestigial code from certain octopus parser modules, moving the remainder into the main module

get coordinates from parser log, or from coordinates file taken from parser log.  Get cell from static/info if it is listed

apparently, sometimes some quantities like spacing are not written to the parser log.  Thus, use the parser log to override spacing only when possible.

ignore metadata that cannot be converted to proper type.  (complex arithmetic expressions, unrecognized constants, etc.)

updates to ASE interface.  Now supports experimental Octopus feature LatticeVectors, will not crash with spinors, input file parser can evaluate simple mathematical expressions (like 5 * angstrom) and uses a namespace to manage assignments

handle units correctly for simulation_cell.  Also, the UnitsInput parameter can override Units.  This is taken into account now

fix error when searching for files.  os.path.split would sometimes return an empty string for the path, causing os.path.join to later generate wrong paths.