From 274ca0e3cdca2ba55aea316abfd3283c3604fdfe Mon Sep 17 00:00:00 2001 From: Charlles Abreu Date: Sun, 28 Sep 2025 10:35:45 -0400 Subject: [PATCH] Fixed SCF parsing from Gaussian log files Single-line fix that allows capture of an occasional negative sign in a SCF energy value. --- fastlogfileparser/gaussian/utils/regexes.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/fastlogfileparser/gaussian/utils/regexes.py b/fastlogfileparser/gaussian/utils/regexes.py index ba27453..b60b7ac 100644 --- a/fastlogfileparser/gaussian/utils/regexes.py +++ b/fastlogfileparser/gaussian/utils/regexes.py @@ -8,7 +8,7 @@ "zpe_per_atom": r"ZeroPoint=(-?\d+.\d+)", # per atom basis in Gaussian (Hartree/Particle) "wavefunction_energy": r"[CBSQB3|MP2|G4|G3|G2|CCSD|CCSD\(T\)]=(-?\d+.\d+)", "recovered_energy": r" Recovered energy=\s+(-?\d+.\d+)", - "scf": r"(?>>>>>>>>> Convergence criterion not met\.\n) SCF Done: E\(.*\) = -?(\d+\.\d+)", + "scf": r"(?>>>>>>>>> Convergence criterion not met\.\n) SCF Done: E\(.*\) = (-?\d+\.\d+)", "frequencies": r" Frequencies --\s+(-?\d+.\d+)\s+(-?\d+.\d+)\s+(-?\d+.\d+)", "std_forces": ( r" Forces in standard orientation:\n"