Merge pull request #16 from coltonbh/feature-crest

qcparse/parsers/crest.py

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+from .utils import regex_search
+
+
+def parse_version_string(string: str) -> str:
+    """Parse version string from CREST stdout.
+
+    Matches format of 'crest --version' on command line.
+    """
+    regex = r"Version (\d+\.\d+\.\d+),"
+    match = regex_search(regex, string)
+    return match.group(1)

tests/data/crest_stdout.txt

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+
+       ╔════════════════════════════════════════════╗
+       ║            ___ ___ ___ ___ _____           ║
+       ║           / __| _ \ __/ __|_   _|          ║
+       ║          | (__|   / _|\__ \ | |            ║
+       ║           \___|_|_\___|___/ |_|            ║
+       ║                                            ║
+       ║  Conformer-Rotamer Ensemble Sampling Tool  ║
+       ║          based on the xTB methods          ║
+       ║                                            ║
+       ╚════════════════════════════════════════════╝
+       Version 3.0.1, Mon May  6 18:43:33 UTC 2024
+       commit (1782d7d) compiled by 'runner@fv-az772-53'
+
+   Cite work conducted with this code as
+
+   • P.Pracht, F.Bohle, S.Grimme, PCCP, 2020, 22, 7169-7192.
+   • S.Grimme, JCTC, 2019, 15, 2847-2862.
+   • P.Pracht, S.Grimme, C.Bannwarth, F.Bohle, S.Ehlert,
+     G.Feldmann, J.Gorges, M.Müller, T.Neudecker, C.Plett,
+     S.Spicher, P.Steinbach, P.Wesołowski, F.Zeller,
+     J. Chem. Phys., 2024, 160, 114110.
+

tests/test_crest.py

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+from qcparse.parsers.crest import parse_version_string
+
+
+def test_parse_version_string(test_data_dir):
+    text = (test_data_dir / "crest_stdout.txt").read_text()
+    assert parse_version_string(text) == "3.0.1"