From 1c724a8e87b18c26bdd59dc00bd5403fd58638a0 Mon Sep 17 00:00:00 2001
From: Colton Hicks <github@coltonhicks.com>
Date: Thu, 8 Aug 2024 19:20:59 -0700
Subject: [PATCH] Added program version parser for CREST stdout.

---
 qcparse/parsers/crest.py    | 11 +++++++++++
 tests/data/crest_stdout.txt | 23 +++++++++++++++++++++++
 tests/test_crest.py         |  6 ++++++
 3 files changed, 40 insertions(+)
 create mode 100644 qcparse/parsers/crest.py
 create mode 100644 tests/data/crest_stdout.txt
 create mode 100644 tests/test_crest.py

diff --git a/qcparse/parsers/crest.py b/qcparse/parsers/crest.py
new file mode 100644
index 0000000..2c3fd14
--- /dev/null
+++ b/qcparse/parsers/crest.py
@@ -0,0 +1,11 @@
+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)
diff --git a/tests/data/crest_stdout.txt b/tests/data/crest_stdout.txt
new file mode 100644
index 0000000..7fdf3ac
--- /dev/null
+++ b/tests/data/crest_stdout.txt
@@ -0,0 +1,23 @@
+ 
+       ╔════════════════════════════════════════════╗
+       ║            ___ ___ ___ ___ _____           ║
+       ║           / __| _ \ __/ __|_   _|          ║
+       ║          | (__|   / _|\__ \ | |            ║
+       ║           \___|_|_\___|___/ |_|            ║
+       ║                                            ║
+       ║  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.
+     
\ No newline at end of file
diff --git a/tests/test_crest.py b/tests/test_crest.py
new file mode 100644
index 0000000..be61752
--- /dev/null
+++ b/tests/test_crest.py
@@ -0,0 +1,6 @@
+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"