pyiron_contrib.atomistics.mlip.cfgs module

class pyiron_contrib.atomistics.mlip.cfgs.Cfg[source]

Bases: object

desc = None
energy = None
forces = None
grade = None
lat = None
pos = None
stresses = None
types = None
class pyiron_contrib.atomistics.mlip.cfgs.cfgparser(file, max_cfgs=None)[source]

Bases: object

pyiron_contrib.atomistics.mlip.cfgs.loadcfgs(filename, max_cfgs=None)[source]
pyiron_contrib.atomistics.mlip.cfgs.printcfg(cfg)[source]
pyiron_contrib.atomistics.mlip.cfgs.readcfg(f)[source]
pyiron_contrib.atomistics.mlip.cfgs.savecfg(f, cfg, desc=None)[source]
pyiron_contrib.atomistics.mlip.cfgs.savecfgs(filename, cfgs, desc=None)[source]