From 3d51c6f61e2c8b8eaa026dd613c23e9524c9e9ea Mon Sep 17 00:00:00 2001
From: temok-mx <temok.mx@gmail.com>
Date: Wed, 29 Apr 2020 18:03:14 +0200
Subject: [PATCH] Imported fixes 1-11 @ nomad-lab/parser-gaussian#4 from
@nomad-fair into @nomad-fair-metainfo
---
gaussianparser/parser_gaussian.py | 68 +++++++++++++++++++++++++++++--
1 file changed, 65 insertions(+), 3 deletions(-)
diff --git a/gaussianparser/parser_gaussian.py b/gaussianparser/parser_gaussian.py
index e1c6362..11701ba 100644
--- a/gaussianparser/parser_gaussian.py
+++ b/gaussianparser/parser_gaussian.py
@@ -840,6 +840,7 @@ class GaussianParserContext(object):
'XA': [{'name': 'LDA_X_EMPIRICAL'}],
'VWN': [{'name': 'LDA_C_VWN'}],
'VWN3': [{'name': 'LDA_C_VWN_3'}],
+ 'SVWN': [{'name': 'LDA_X'}, {'name': 'LDA_C_VWN'}],
'LSDA': [{'name': 'LDA_X'}, {'name': 'LDA_C_VWN'}],
'B': [{'name': 'GGA_X_B88'}],
'BLYP': [{'name': 'GGA_C_LYP'}, {'name': 'GGA_X_B88'}],
@@ -893,9 +894,22 @@ class GaussianParserContext(object):
'BHANDHLYP': [{'name': 'HYB_GGA_XC_BHANDHLYP'}],
'APF': [{'name': 'HYB_GGA_XC_APF'}],
'APFD': [{'name': 'HYB_GGA_XC_APFD'}],
+ 'HF' : [{'name': 'HF_HF_X'}],
'RHF': [{'name': 'HF_RHF_X'}],
'UHF': [{'name': 'HF_UHF_X'}],
'ROHF': [{'name': 'HF_ROHF_X'}],
+ 'CC': [{'name': 'HF_CCD'}],
+ 'QCID': [{'name': 'HF_CCD'}],
+ 'CCD': [{'name': 'HF_CCD'}],
+ 'CCSD': [{'name': 'HF_CCSD'}],
+ 'CCSD(T)': [{'name': 'HF_CCSD(T)'}],
+ 'CCSD-T': [{'name': 'HF_CCSD(T)'}],
+ 'CI': [{'name': 'HF_CI'}],
+ 'CID': [{'name': 'HF_CID'}],
+ 'CISD': [{'name': 'HF_CISD'}],
+ 'QCISD': [{'name': 'HF_QCISD'}],
+ 'QCISD(T)': [{'name': 'HF_QCISD(T)'}],
+ 'QCISD(TQ)': [{'name': 'HF_QCISD(TQ)'}],
'OHSE2PBE': [{'name': 'HYB_GGA_XC_HSE03'}],
'HSEH1PBE': [{'name': 'HYB_GGA_XC_HSE06'}],
'OHSE1PBE': [{'name': 'HYB_GGA_XC_HSEOLD'}],
@@ -907,6 +921,29 @@ class GaussianParserContext(object):
'M062X': [{'name': 'HYB_MGGA_X_M06_2X'}, {'name': 'MGGA_C_M06_2X'}],
'M06HF': [{'name': 'HYB_MGGA_X_M06_HF'}, {'name': 'MGGA_C_M06_HF'}],
'M11': [{'name': 'HYB_MGGA_X_M11'}, {'name': 'MGGA_C_M11'}],
+ 'MP2': [{'name': 'HF_MP2'}],
+ 'MP3': [{'name': 'HF_MP3'}],
+ 'MP4': [{'name': 'HF_MP4'}],
+ 'MP4(DQ)': [{'name': 'HF_MP4(DQ)'}],
+ 'MP4(SDQ)': [{'name': 'HF_MP4(SDQ)'}],
+ 'MP4(SDTQ)': [{'name': 'HF_MP4SDTQ'}],
+ 'MP5': [{'name': 'HF_MP5'}],
+ 'AM1': [{'name': 'HYB_AM1'}],
+ 'PM3': [{'name': 'HYB_PM3'}],
+ 'PM3MM': [{'name': 'HYB_PM3MM'}],
+ 'PM3D3': [{'name': 'HYB_PM3D3'}],
+ 'PM6': [{'name': 'HYB_PM6'}],
+ 'PM7': [{'name': 'HYB_PM7'}],
+ 'PM7R6': [{'name': 'HYB_PM7R6'}],
+ 'PM7MOPAC': [{'name': 'HYB_PM7MOPAC'}],
+ 'CBS-4': [{'name': 'HYB_CBS-4'}],
+ 'CBS-4M': [{'name': 'HYB_CBS-4M'}],
+ 'CBS-4O': [{'name': 'HYB_CBS-4O'}],
+ 'CBS-APNO': [{'name': 'HYB_CBS-APNO'}],
+ 'CBS-Q': [{'name': 'HYB_CBS-Q'}],
+ 'CBS-QB3': [{'name': 'HYB_CBS-QB3'}],
+ 'CBS-QB3O': [{'name': 'HYB_CBS-QB3O'}],
+ 'ROCBS-QB3': [{'name': 'HYB_ROCBS-QB3'}],
'SOGGA11X': [{'name': 'HYB_GGA_X_SOGGA11_X'}, {'name': 'HYB_GGA_X_SOGGA11_X'}],
'MN12SX': [{'name': 'HYB_MGGA_X_MN12_SX'}, {'name': 'MGGA_C_MN12_SX'}],
'N12SX': [{'name': 'HYB_GGA_X_N12_SX'}, {'name': 'GGA_C_N12_SX'}],
@@ -922,6 +959,15 @@ class GaussianParserContext(object):
'MPW2PLYPD': [{'name': 'HYB_MPW2PLYPD'}],
'B2PLYPD3': [{'name': 'HYB_B2PLYPD3'}],
'MPW2PLYPD3': [{'name': 'HYB_MPW2PLYPD3'}],
+ 'G1': [{'name': 'HYB_G1'}],
+ 'G2': [{'name': 'HYB_G2'}],
+ 'G2MP2': [{'name': 'HYB_G2MP2'}],
+ 'G3': [{'name': 'HYB_G3'}],
+ 'G3B3': [{'name': 'HYB_G3B3'}],
+ 'G3MP2': [{'name': 'HYB_G3MP2'}],
+ 'G3MP2B3': [{'name': 'HYB_G3MP2B3'}],
+ 'G4': [{'name': 'HYB_G4'}],
+ 'G4MP2': [{'name': 'HYB_G4MP2'}],
'LC-': [{'name': 'GGA_X_ITYH_LONG_RANGE'}],
}
@@ -934,6 +980,9 @@ class GaussianParserContext(object):
'PM3MM': [{'name': 'PM3MM'}],
'PM3D3': [{'name': 'PM3D3'}],
'PM6': [{'name': 'PM6'}],
+ 'PM7': [{'name': 'PM7'}],
+ 'PM7R6': [{'name': 'PM7R6'}],
+ 'PM7MOPAC': [{'name': 'PM7MOPAC'}],
'PDDG': [{'name': 'PDDG'}],
'CNDO': [{'name': 'CNDO'}],
'INDO': [{'name': 'INDO'}],
@@ -949,16 +998,20 @@ class GaussianParserContext(object):
'ROHF': [{'name': 'ROHF'}],
'GVB': [{'name': 'GVB'}],
'DFT': [{'name': 'DFT'}],
+ 'CI': [{'name': 'CI'}],
'CID': [{'name': 'CID'}],
'CISD': [{'name': 'CISD'}],
'CIS': [{'name': 'CIS'}],
'BD': [{'name': 'BD'}],
'BD(T)': [{'name': 'BD(T)'}],
+ 'CC': [{'name': 'CCD'}],
+ 'QCID': [{'name': 'CCD'}],
'CCD': [{'name': 'CCD'}],
'CCSD': [{'name': 'CCSD'}],
'EOMCCSD': [{'name': 'EOMCCSD'}],
'QCISD': [{'name': 'QCISD'}],
'CCSD(T)': [{'name': 'CCSD(T)'}],
+ 'CCSD-T': [{'name': 'CCSD(T)'}],
'QCISD(T)': [{'name': 'QCISD(T)'}],
'QCISD(TQ)': [{'name': 'QCISD(TQ)'}],
'MP2': [{'name': 'MP2'}],
@@ -982,13 +1035,16 @@ class GaussianParserContext(object):
'G3MP2B3': [{'name': 'G3MP2B3'}],
'G4': [{'name': 'G4'}],
'G4MP2': [{'name': 'G4MP2'}],
- 'CBSEXTRAP': [{'name': 'CBSExtrapolate'}],
- 'CBSEXTRAPOLATE': [{'name': 'CBSExtrapolate'}],
+ 'CBS-4': [{'name': 'CBS-4'}],
'CBS-4M': [{'name': 'CBS-4M'}],
'CBS-4O': [{'name': 'CBS-4O'}],
+ 'CBS-APNO': [{'name': 'CBS-APNO'}],
+ 'CBS-Q': [{'name': 'CBS-Q'}],
'CBS-QB3': [{'name': 'CBS-QB3'}],
'CBS-QB3O': [{'name': 'CBS-QB3O'}],
- 'CBS-APNO': [{'name': 'CBS-APNO'}],
+ 'CBSEXTRAP': [{'name': 'CBSExtrapolate'}],
+ 'CBSEXTRAPOLATE': [{'name': 'CBSExtrapolate'}],
+ 'ROCBS-QB3': [{'name': 'ROCBS-QB3'}],
'W1U': [{'name': 'W1U'}],
'W1BD': [{'name': 'W1BD'}],
'W1RO': [{'name': 'W1RO'}],
@@ -1088,6 +1144,7 @@ class GaussianParserContext(object):
method1 = method1.upper()
for x in method1.split():
method2 = str(x)
+ method2 = method2.split('=')[0] # remove options, if present
if method2 != 'RHF' and method2 != 'UHF' and method2 != 'ROHF' and method2 != 'UFF':
if (method2[0] == 'R' and method2[0:2] != 'RO') or method2[0] == 'U':
methodprefix = method2[0]
@@ -1209,9 +1266,14 @@ class GaussianParserContext(object):
pass
else:
method1 = settings.split()
+ method1 = settings.upper()
+ method1 = method1.replace("['#p ","").replace("['#P ","").replace("['#","").replace("']","")
+ method1 = method1.split()
+
for x in method1:
method2 = str(x)
method2 = method2.upper()
+ method2 = method2.split('=')[0] # remove options, if present
if method2 != 'RHF' and method2 != 'UHF' and method2 != 'ROHF' and method2 != 'UFF':
if (method2[0] == 'R' and method2[0:2] != 'RO') or method2[0] == 'U':
methodprefix = method2[0]
--
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