pymatgen.io.abinit.wrappers module

Wrappers for ABINIT main executables

class Mrgscr(manager=None, executable=None, verbose=0)[source]

Bases: pymatgen.io.abinit.wrappers.ExecWrapper

Parameters
  • managerTaskManager object responsible for the submission of the jobs. if manager is None, the default manager is used.

  • executable – path to the executable.

  • verbose – Verbosity level.

merge_qpoints(workdir, files_to_merge, out_prefix)[source]

Execute mrgscr inside directory workdir to merge files_to_merge. Produce new file with prefix out_prefix

class Mrggkk(manager=None, executable=None, verbose=0)[source]

Bases: pymatgen.io.abinit.wrappers.ExecWrapper

Parameters
  • managerTaskManager object responsible for the submission of the jobs. if manager is None, the default manager is used.

  • executable – path to the executable.

  • verbose – Verbosity level.

merge(workdir, gswfk_file, dfpt_files, gkk_files, out_gkk, binascii=0)[source]

Merge GGK files, return the absolute path of the new database.

Parameters
  • gswfk_file – Ground-state WFK filename

  • dfpt_files – List of 1WFK files to merge.

  • gkk_files – List of GKK files to merge.

  • out_gkk – Name of the output GKK file

  • binascii – Integer flat. 0 –> binary output, 1 –> ascii formatted output

class Mrgddb(manager=None, executable=None, verbose=0)[source]

Bases: pymatgen.io.abinit.wrappers.ExecWrapper

Parameters
  • managerTaskManager object responsible for the submission of the jobs. if manager is None, the default manager is used.

  • executable – path to the executable.

  • verbose – Verbosity level.

merge(workdir, ddb_files, out_ddb, description, delete_source_ddbs=True)[source]

Merge DDB file, return the absolute path of the new database in workdir.

class Mrgdvdb(manager=None, executable=None, verbose=0)[source]

Bases: pymatgen.io.abinit.wrappers.ExecWrapper

Parameters
  • managerTaskManager object responsible for the submission of the jobs. if manager is None, the default manager is used.

  • executable – path to the executable.

  • verbose – Verbosity level.

merge(workdir, pot_files, out_dvdb, delete_source=True)[source]

Merge POT files containing 1st order DFPT potential return the absolute path of the new database in workdir.

Parameters

delete_source – True if POT1 files should be removed after (successful) merge.