vasppy.summary module

class Summary(directory='.')

Bases: object

TODO Document Summary class

property functional

String description of the calculation functional.

Returns:

String describing the calculation functional.

Return type:

(Str)

output(to_print)

parse_vasprun()

Read in vasprun.xml as a pymatgen Vasprun object.

Parameters:

None –

Returns:

None

None:

If the vasprun.xml is not well formed this method will catch the ParseError and set self.vasprun = None.

potcars_are_pbe()

print_cbm()

print_converged()

print_description()

print_directory()

print_eatom()

print_ediffg()

print_encut()

print_energy()

print_file_tracking()

print_functional()

print_ibrion()

print_kpoints()

print_lreal()

print_neb_energy()

print_nelect()

print_notes()

print_plus_u()

print_potcar()

print_status()

print_stoichiometry()

print_title()

print_type()

print_vasprun_md5()

print_vbm()

print_version()

property stoich

supported_flags = {'cbm': 'Vasprun conduction band minimum', 'converged': 'converged', 'description': 'Description', 'directory': 'directory', 'eatom': 'POTCAR EATOM values', 'ediffg': 'ediffg', 'encut': 'encut', 'energy': 'Energy', 'functional': 'functional', 'ibrion': 'ibrion', 'k-points': 'k-points', 'lreal': 'LREAL', 'md5': 'md5', 'nelect': 'NELECT', 'notes': 'Notes', 'plus_u': 'Dudarev +U parameters', 'potcar': 'POTCAR', 'status': 'Status', 'stoichiometry': 'Stoichiometry', 'title': 'Title', 'track': 'tracking for files', 'type': 'Type', 'vbm': 'Vasprun valence band maximum', 'version': 'VASP executable version'}

find_vasp_calculations()

Returns a list of all subdirectories that contain either a vasprun.xml file or a compressed vasprun.xml.gz file.

Parameters:

None –

Returns:

list of all VASP calculation subdirectories.

Return type:

(List)

load_vasp_summary(filename)

Reads a vasp_summary.yaml format YAML file and returns a dictionary of dictionaries. Each YAML document in the file corresponds to one sub-dictionary, with the corresponding top-level key given by the title value.

Example

The file:

---
title: foo
data: foo_data
---
title: bar
data: bar_data

is converted to the dictionary:

{ 'foo': { 'title': 'foo', 'data': 'foo_data' },
  'bar': { 'title': 'bar', 'data': 'bar_data' } }

Parameters:

filename (str) – File path for the vasp_summary.yaml file.

Returns:

A dictionary of separate YAML documents,

each as dictionaries.a

Return type:

(dict(dict,dict,…))

potcar_spec(filename, return_hashes=False)

Returns a dictionary specifying the pseudopotentials contained in a POTCAR file.

Parameters:

• filename (str) – The name of the POTCAR file to process.

• return_hash (bool) – If True the return dictionary values will be the md5 hashes of the component pseudopotential files.

Returns:

A dictionary of pseudopotential filename: dataset pairs, e.g.

{‘Fe_pv’: ‘PBE_54’, ‘O’, ‘PBE_54’}

Return type:

(Dict)