lammps controls¶

VASP_CMD                                        VASP commands that can be executed by remote computer

DB_FILE                                         Database configuration file

USERINCARSETTINGS                               INCAR parameters defined by users will override the default values

ADDWFMETADATA                                   Whether the metadata related to wf (structure information, etc.) is recorded

ADD_NAMEFILE                                    If it is True: an empty fw.name file will be written at the beginning of each task, which will make it easy for you to identify which directory the task is in

SCRATCH_DIR                                     Search the path of the previous calculation result, default the current directory

GAMMAVASPCMD                                    The path of gammavaspcmd which supports the detection of environment variables env_chk

SMALLGAPKPOINTMULTIPLY                          Whether static calculations and amorphous self-consistent calculations use small K-point calculations

STABILITY_CHECK                                 Whether to check the stability of the structure after the structure is optimized

RELAXMAXFORCE                                   The criterion of relaxation convergence

REMOVE_WAVECAR                                  True means to remove the wavecar. It is not removed by default

Auto-Run                                        When checked, the workflow can be run automatically, and if unchecked, you can manually click "Run Workflow" to run, and it is checked by default