pymatgen.io.abinit.wrappers module

Wrappers for ABINIT main executables

class Mrgscr(manager=None, executable=None, verbose=0)

Bases: pymatgen.io.abinit.wrappers.ExecWrapper

Parameters:

• manager – TaskManager 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)

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)

Bases: pymatgen.io.abinit.wrappers.ExecWrapper

Parameters:

• manager – TaskManager 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)

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)

Bases: pymatgen.io.abinit.wrappers.ExecWrapper

Parameters:

• manager – TaskManager 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)

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

class Mrgdvdb(manager=None, executable=None, verbose=0)

Bases: pymatgen.io.abinit.wrappers.ExecWrapper

Parameters:

• manager – TaskManager 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)

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