dfttopif package

Subpackages

• dfttopif.parsers package
  • Submodules
    • dfttopif.parsers.abinit module
    • dfttopif.parsers.base module
    • dfttopif.parsers.pwscf module
    • dfttopif.parsers.vasp module
  • Module contents

Submodules

• dfttopif.web module

Module contents

dfttopif.archive_to_pif(filename, verbose=0)

Given a archive file that contains output from a DFT calculation, parse the data and return a PIF object.

Input:

filename - String, Path to the file to process. verbose - int, How much status messages to print

Output:

pif - ChemicalSystem, Results and settings of

the DFT calculation in pif format

dfttopif.directory_to_pif(directory, verbose=0, quality_report=False)

Given a directory that contains output from a DFT calculation, parse the data and return a pif object

Input:

directory - String, path to directory containing

DFT results

verbose - int, How much status messages to print

Output:

pif - ChemicalSystem, Results and settings of

the DFT calculation in pif format

dfttopif.tarfile_to_pif(filename, temp_root_dir='', verbose=0)

Process a tar file that contains DFT data.

Input:

filename - String, Path to the file to process. temp_root_dir - String, Directory in which to save temporary files. Defaults to working directory. verbose - int, How much status messages to print

Output:

pif - ChemicalSystem, Results and settings of

the DFT calculation in pif format