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pycrystal

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

https://github.com/tilde-lab/pycrystal

Science Score: 67.0%

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Keywords

abinitio abinitio-simulations atomistic-simulations computational-chemistry computational-materials crystal crystal-ab-initio crystal-structure crystallography emsl first-principles gaussian gaussian-lcao materials-science
Last synced: 6 months ago · JSON representation ·

Repository

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

Basic Info
  • Host: GitHub
  • Owner: tilde-lab
  • License: other
  • Language: Python
  • Default Branch: master
  • Homepage:
  • Size: 311 KB
Statistics
  • Stars: 12
  • Watchers: 1
  • Forks: 2
  • Open Issues: 7
  • Releases: 1
Topics
abinitio abinitio-simulations atomistic-simulations computational-chemistry computational-materials crystal crystal-ab-initio crystal-structure crystallography emsl first-principles gaussian gaussian-lcao materials-science
Created about 7 years ago · Last pushed about 1 year ago
Metadata Files
Readme License Citation

README.md

CRYSTAL ab initio code utilities

DOI PyPI

CRYSTAL ab initio code with the LCAO Gaussian basis sets, by Turin university

Intro

The CRYSTAL is an ab initio solid state modeling suite employing the Gaussian basis sets in the LCAO framework. The pycrystal Python utilities are good for:

  • quick logs parsing, getting the maximum information, and presenting it in a systematic machine-readable way
  • preparing and handling the Gaussian LCAO basis sets, based on the EMSL and own CRYSTAL libraries

All the popular versions of the CRYSTAL code are supported (CRYSTAL03, CRYSTAL06, CRYSTAL09, CRYSTAL14, and CRYSTAL17).

The pycrystal was tested on about 20k in-house simulation logs for about 700 distinct materials systems, produced with the different CRYSTAL versions. Its development was initiated in 2009 by Maxim Losev at the quantum chemistry chair, chemistry dept. of St. Petersburg State University (Russia) under supervision of Professor Robert Evarestov.

Installation

pip install pycrystal

Usage

Parsing is done as follows:

```python import os, sys from pprint import pprint

from pycrystal import CRYSTOUT

try: sys.argv[1] and os.path.exists(sys.argv[1]) except (IndexError, OSError): sys.exit("USAGE: