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 connectioncur (
sqlite3.Cursor
) – Handler to the sqlite3 cursordirpath (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