custodian.vasp.validators module

Implements various validatiors, e.g., check if vasprun.xml is valid, for VASP.

class custodian.vasp.validators.VaspAECCARValidator()

Bases: Validator

Check if the data in the AECCAR is corrupted

Dummy init

check()

Check for error.

class custodian.vasp.validators.VaspFilesValidator()

Bases: Validator

Check for existence of some of the files that VASP

normally create upon running.

Dummy init

check()

Check for error.

class custodian.vasp.validators.VaspNpTMDValidator()

Bases: Validator

Check NpT-AIMD settings is loaded by VASP compiled with -Dtbdyn. Currently, VASP only have Langevin thermostat (MDALGO = 3) for NpT ensemble.

Dummy init.

check()

Check for error.

class custodian.vasp.validators.VasprunXMLValidator(output_file=’vasp.out’, stderr_file=’std_err.txt’)

Bases: Validator

Checks that a valid vasprun.xml was generated

• Parameters
  • output_file (str) – Name of file VASP standard output is directed to. Defaults to “vasp.out”.
  • stderr_file (str) – Name of file VASP standard error is direct to. Defaults to “std_err.txt”.

check()

Check for error.

custodian.vasp.validators.check_broken_chgcar(chgcar, diff_thresh=None)

Check if the charge density file is corrupt :param chgcar: Chgcar-like object. :type chgcar: Chgcar :param diff_thresh: Threshold for diagonal difference.

None means we won’t check for this.