gc3libs.application.turbomole¶
Specialized support for TurboMol.
-
class
gc3libs.application.turbomole.
TurbomoleApplication
(program, control, *others, **extra_args)¶ Run TURBOMOLE’s program on the given control file. Any additional arguments are considered additional filenames to input files (e.g., the
coord
file) and copied to the execution directory.Parameters: - program (str) – Name of the TURBOMOLE’s program to run (e.g.,
ridft
) - control (str) – Path to a file in TURBOMOLE’s
control
format. - others – Path(s) to additional input files.
- program (str) – Name of the TURBOMOLE’s program to run (e.g.,
-
class
gc3libs.application.turbomole.
TurbomoleDefineApplication
(program, define_in, coord, *others, **extra_args)¶ Run TURBOMOLE’s ‘define’ with the given define_in file as input, then run program on the control file produced.
Any additional arguments are considered additional filenames to input files and copied to the execution directory.
Parameters: - program (str) – Name of the TURBOMOLE’s program to run (e.g.,
ridft
) - define_in (str) – Path to a file containing keystrokes to pass
as input to the ‘define’ program.
Parameters: coord (str) – Path to a file containing the molecule coordinates in TURBOMOLE’s format.
Parameters: others – Path(s) to additional input files. - program (str) – Name of the TURBOMOLE’s program to run (e.g.,