Usage¶
Here you can find a quick summary about pdom command-line tools and the pdom library.
A more in-depth overview can be found in the Examples section
CLI pdom¶
A simple command line interface to run pdom.
usage: pdom [-h] [-d DATA] [-o OUT] config [config ...]
Positional Arguments¶
| config | config file (.ini) |
Named Arguments¶
| -d, --data | experimental data for fit (.json) |
| -o, --out | output folder (absolute or relative, will be created if it does not exit) |
CLI pdom.config¶
A command line interface to create pdom config files.
usage: pdom.config [-h] [-s STRUCTURE] [-o OUTFILE]
Named Arguments¶
| -s, --structure | |
| xyz molecule structure file | |
| -o, --outfile | output file |
How to create a config is described in the Configuration section.
Library¶
import pdom
simulation = Simulate('simple.ini')
simulation.run()
See also the source code documentation of pdom.Simulate.