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openmopac
/
mopac
Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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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
Fix erratic printing of GRADIENT NORM
#71
godotalgorithm
closed
2 years ago
2
Remove test dependencies & finish cleaning up redundant testing code
#70
godotalgorithm
closed
2 years ago
1
Fix MOZYME density matrix indexing & reference timer in to_screen
#69
godotalgorithm
closed
2 years ago
1
AUX file corruption & crashes for large MOZYME calculations
#68
godotalgorithm
closed
2 years ago
0
Hard to reproduce test failures
#67
susilehtola
closed
2 years ago
4
Missing TOTAL ENERGY, ELECTRONIC ENERGY, and CORE-CORE REPULSION
#66
godotalgorithm
opened
2 years ago
1
Expand test coverage
#65
godotalgorithm
opened
2 years ago
6
Concurrency issue in tests
#64
susilehtola
closed
2 years ago
2
Install mopac-bz only if BUILD_WINMOPAC is set
#63
awvwgk
closed
2 years ago
2
Fix control-flow bug in LOCATE-TS
#62
godotalgorithm
closed
2 years ago
1
Cleaner tests
#61
godotalgorithm
closed
2 years ago
1
LOCATE-TS problems on simple examples
#60
godotalgorithm
closed
2 years ago
1
Tests weren't actually being run
#59
susilehtola
closed
2 years ago
1
Simplifications to testing code
#58
susilehtola
closed
2 years ago
2
TS bug fix (round 2)
#57
godotalgorithm
closed
2 years ago
0
TS bug fix
#56
godotalgorithm
closed
2 years ago
1
Reactivate THREADS keyword
#55
godotalgorithm
closed
2 years ago
1
IRC / DRC Segfault
#54
flatstik
closed
2 years ago
23
Detect python instead of using hardcoded value for python executable
#53
susilehtola
closed
2 years ago
1
Add MDI Engine Functionality
#52
taylor-a-barnes
opened
2 years ago
1
Remove conventional COSMO size limiter
#51
godotalgorithm
closed
2 years ago
0
Fix ++ behavior in GEO_REF files
#50
godotalgorithm
closed
2 years ago
1
May JJPS updates
#49
godotalgorithm
closed
2 years ago
1
interface integration
#48
thegodone
opened
2 years ago
1
Typo LAMDA --> LAMBDA
#47
flatstik
closed
2 years ago
2
Fix Linux installer (missing OpenMP library)
#46
godotalgorithm
closed
2 years ago
0
LOCATE-TS run
#45
flatstik
closed
2 years ago
3
Broken mopac-win
#44
godotalgorithm
closed
1 year ago
1
Add system path feature to Qt installer
#41
godotalgorithm
closed
2 years ago
1
Charge indicators on atom names seem to have no effect.
#40
paulsaxe
opened
2 years ago
5
Erroneous TER records with PDBOUT and other bugs with GEO_REF="SELF"
#39
flatstik
closed
2 years ago
8
Rewriting the code in C instead of using fortran
#38
flatstik
closed
2 years ago
1
THREADS keyword is deactivated
#37
godotalgorithm
closed
2 years ago
3
Restrictive size limitations of COSMO calculations
#36
godotalgorithm
closed
2 years ago
4
CMakeLists: fixed default build type, added option for static build
#35
Honza-R
closed
2 years ago
2
CMake error when compiling on linux
#34
flatstik
closed
2 years ago
5
Support for SLURM?
#33
flatstik
opened
2 years ago
10
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