schrodinger.application.matsci.espresso.ppdb module

Classes and functions to deal with pseudopotentials database.

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.matsci.espresso.ppdb.get_checksum(file_fn)

Calculate checksum of a file.

Parameters

file_fn (str) – File name

Return type

str

Returns

checksum of the file

schrodinger.application.matsci.espresso.ppdb.populate_ppdb_from_dir(conn, cur, dirpath, family, ecutwfc, ecutrho, dft_func)

Populate PPDB using files from one of supported directories (see SUPPORTED_PP_FAMILIES). This function will try to catch possible exceptions to go over all the files in the directory.

Parameters

  • conn (sqlite3.Connection) – Handler to the sqlite3 connection

  • cur (sqlite3.Cursor) – Handler to the sqlite3 cursor

  • dirpath (str) – Relative directory path to the PP folder

  • family (str) – Family of the PP. PPs within the same family are expected to be homogeneous

  • ecutwfc (float) – Energy cutoff

  • ecutrho (float) – Density cutoff

  • dft_func (str) – Density functional name

schrodinger.application.matsci.espresso.ppdb.get_ppdb()

Connect to the database and populate it with the supported PPs if the database is empty.

Return type

sqlite3.Connection, sqlite3.Cursor,

Returns

Handler to the sqlite3 connection and cursor