schrodinger.application.matsci.espresso.ppdb module¶
Classes and functions to deal with pseudopotentials database.
Copyright Schrodinger, LLC. All rights reserved.
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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
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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
- conn (
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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