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openmopac
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mopac
Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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Remove erroneous legal statements
#145
godotalgorithm
closed
1 year ago
1
Licence/Copyright issues
#144
mbanck
closed
1 year ago
2
Shared build, but no shared library
#143
mbanck
closed
10 months ago
3
Static build broken
#142
mbanck
closed
10 months ago
4
adding changes to cosmo
#137
QuChem
closed
1 year ago
4
November updates from Jimmy & minor bug fix
#136
godotalgorithm
closed
1 year ago
3
External point charges
#135
aizvorski
closed
10 months ago
4
October updates from Jimmy Stewart & pre-patch cleanup
#134
godotalgorithm
closed
1 year ago
2
Keywords in strings
#133
godotalgorithm
closed
1 year ago
1
Coordinate output in AUX file has too few significant figures
#132
paulsaxe
closed
10 months ago
2
Gradients on the cell not available for most calculations
#131
paulsaxe
closed
10 months ago
2
Optimize a chain or multiple residues
#130
davidoskky
closed
1 year ago
2
Is convergence in Mopac v22 inferior to Mopac2016?
#129
nwmoriarty
closed
1 year ago
2
Something like "JOB ENDED NORMALLY" or "MOPAC DONE"
#128
nwmoriarty
closed
1 year ago
8
Python version requirement update
#126
godotalgorithm
closed
1 year ago
1
Read parameters from the input file
#125
ntBre
closed
1 year ago
10
Add check for in-source builds (#120)
#121
susilehtola
closed
1 year ago
1
All tests fail with shutil.SameFileError
#120
ntBre
closed
1 year ago
2
Updates from JJP Stewart
#119
godotalgorithm
closed
1 year ago
2
Custom version of MOPAC with circa-2007 AUX file
#118
godotalgorithm
closed
1 year ago
1
Clarify license
#117
aizvorski
closed
1 year ago
2
Correcting apparent typos in the reference data.
#114
paulsaxe
closed
1 year ago
1
Flang-compiled MOPAC problems
#109
godotalgorithm
closed
1 year ago
1
Flang compiler support
#108
godotalgorithm
closed
1 year ago
1
Crashes on osx-arm64 conda-forge version
#104
godotalgorithm
closed
1 year ago
1
Bug fixes (AUX/GEO_DAT & FORCE size limiter)
#103
godotalgorithm
closed
1 year ago
1
Questions regarding some specific parameters
#97
ggoetten
closed
10 months ago
7
API Features
#96
gbarnes128
opened
2 years ago
10
Prevent EOF runtime errors in parsing SYMMETRY data
#95
godotalgorithm
closed
2 years ago
1
Script for generating AM1-BCC charges?
#94
ghutchis
opened
2 years ago
9
Segfault with symmetry calculations
#92
flatstik
closed
2 years ago
1
Add a few missing test dependencies
#90
godotalgorithm
closed
2 years ago
1
Tests still fail on Fedora
#89
susilehtola
closed
2 years ago
0
pdb_compare2 test still fails
#88
susilehtola
closed
2 years ago
0
22.0.3 symbol error on Scientific Linux release 7.9 (Nitrogen)
#87
jasonccole
closed
2 years ago
5
Clarify test dependence w/ CTest properties
#86
godotalgorithm
closed
2 years ago
0
OpenMP linkage was broken again
#85
susilehtola
closed
2 years ago
2
NMR calculations and pH
#84
flatstik
opened
2 years ago
1
NQH-flipper
#83
flatstik
opened
2 years ago
5
Compilation problem with latest github pull (27.06.2022)
#82
flatstik
closed
2 years ago
6
Segfault on INDO calculation
#81
afandiadib
closed
1 year ago
4
residues test fails on Fedora
#80
susilehtola
closed
2 years ago
5
Avoid reading endian-dependent test files by regenerating them
#79
godotalgorithm
closed
2 years ago
1
crambin test fails on s390x
#78
susilehtola
closed
2 years ago
3
Fix handling of OpenMP.
#77
susilehtola
closed
2 years ago
3
MOPAC fails to link
#76
susilehtola
closed
2 years ago
1
Ignore 'GRADIENT NORM' output in tests
#75
godotalgorithm
closed
2 years ago
0
Align OpenMP linking w/ BLAS
#74
godotalgorithm
closed
2 years ago
2
OpenMP library conflicts on Linux
#73
godotalgorithm
closed
2 years ago
0
Install OMP shared library AND symbolic link
#72
godotalgorithm
closed
2 years ago
2
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