From c1279328436955e36fadc360cd705f09f691b3ba Mon Sep 17 00:00:00 2001
From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de>
Date: Wed, 31 Jan 2018 15:48:30 +0100
Subject: [PATCH] fix orca program_name, program_basis_set_type
---
parser/parser-orca/orca_parser.py | 33 +++++++++++++------------------
1 file changed, 14 insertions(+), 19 deletions(-)
diff --git a/parser/parser-orca/orca_parser.py b/parser/parser-orca/orca_parser.py
index ef1f073..a6487df 100644
--- a/parser/parser-orca/orca_parser.py
+++ b/parser/parser-orca/orca_parser.py
@@ -249,21 +249,14 @@ class OrcaContext(object):
tdm[:, 2] = z
backend.addArrayValues("transition_dipole_moments", tdm)
-# def onClose_x_orca_basis_set_info(self, backend, gIndex, value):
-# x = value["x_orca_atom_labels"]
-# y = value["x_orca_basis_set"]
-# z = value["x_orca_basis_set_contracted"]
-# basisSet = np.zeros((len(x),3), dtype=float)
-# basisSet[:,0] = x
-# basisSet[:,1] = y
-# basisSet[:,2] = z
-# backend.addArrayValue("program_basis_set_type", 'Gaussian' + basisSet)
-#
-# def onClose_x_orca_program_name(self, backend, gIndex, value):
-# x = 'ORCA'
-# y = value["x_orca_program_version"]
-# z = value["x_orca_program_compilation_date"]
-# backend.addValue("program_name", x + y + z)
+ def onClose_section_run(self, backend, gIndex, value):
+ versionPieces = [value[x] for x in ["x_orca_program_version", "x_orca_program_svn", "x_orca_program_compilation_date", "x_orca_program_compilation_time"]]
+ version = []
+ for v in versionPieces:
+ if v:
+ version.append(v[0])
+ if version:
+ backend.addValue("program_version", " ".join(version))
##########################################################
############ [2] MAIN PARSER STARTS HERE ############
@@ -290,13 +283,15 @@ def build_OrcaMainFileSimpleMatcher():
startReStr = r"\s*\* O R C A \*\s*",
forwardMatch = True,
sections = ["section_run"],
+ fixedStartValues = {"program_name": "ORCA", "program_basis_set_type": "Gaussians" },
subMatchers = [
SM(name = 'ProgramHeader',
- startReStr = r"\s*\* O R C A \*\s*",
+ startReStr = r"\s*\* O ?R ?C ?A \*\s*",
subMatchers = [
- SM(r"\s*Program Version\s*(?P<x_orca_program_version>[0-9a-zA-Z_.]*)"),
- SM(r" *\(\$Date\: *(?P<x_orca_program_compilation_date>[0-9/]+) at (?P<x_orca_program_compilation_time>[0-9:]+)")
- ]),
+ SM(r"\s*Program Version\s*(?P<x_orca_program_version>[0-9a-zA-Z_.].*)"),
+ SM(r"\s*\(SVN:\s*\$(?P<x_orca_program_svn>[^$]+)\$\)\s*"),
+ SM(r"\s*\(\$Date\:\s*(?P<x_orca_program_compilation_date>[0-9a-zA-Z].+?)\s*\$\)")
+ ]),
buildSinglePointMatcher(),
buildGeoOptMatcher(),
buildMp2Matcher(),
--
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