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MRChemSoft
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mrchem
MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Add container build workflow
#393
stigrj
closed
2 years ago
6
Create OBJECT library from MRChem sources
#392
robertodr
closed
2 years ago
2
Static code analysis (MRChem)
#391
susilehtola
opened
2 years ago
0
Add shared library and soversion
#390
susilehtola
closed
2 years ago
2
Random crashes
#389
susilehtola
closed
2 years ago
5
Prepare v1.0.2
#388
stigrj
closed
2 years ago
0
Bump Eigen to 3.4
#387
stigrj
closed
2 years ago
1
Nuclear potential prec scaled with box size
#386
gitpeterwind
closed
3 years ago
1
Fix NMR shieldings, closes #384
#385
stigrj
closed
3 years ago
1
Error in NMR shieldings
#384
stigrj
closed
3 years ago
0
Fix uninitialized value in orbital::rotate
#383
stigrj
closed
3 years ago
2
Fix wrong size parameter in contracted XC output
#382
stigrj
closed
3 years ago
1
Fix open-shell exchange
#381
stigrj
closed
3 years ago
1
Quick fix: Fall back to on-the-fly exchange for open-shell
#380
stigrj
closed
3 years ago
2
Solvent fixes
#379
stigrj
closed
3 years ago
2
Bug in calculations with more MPI processes than orbitals
#378
stigrj
closed
3 years ago
0
Bug in open-shell exchange with MPI
#377
stigrj
closed
3 years ago
0
MPI-ify operator composition tests
#376
stigrj
closed
3 years ago
2
Gradient does not play well with MPI distributed OrbitalVectors
#375
stigrj
opened
3 years ago
0
Bug in DFT Hessian calculation with MPI
#374
stigrj
closed
3 years ago
1
Simplify getEnergy functions in SCRF.cpp
#373
Gabrielgerez
closed
3 years ago
1
CUBEfile parser
#372
Gabrielgerez
closed
2 years ago
25
ZORA rebase
#371
stigrj
closed
2 years ago
3
Cleanups in one-electron operators
#370
stigrj
closed
3 years ago
1
Update license header
#369
stigrj
closed
3 years ago
1
Add option of using atom-number as well as atom-symbol in input
#368
Gabrielgerez
closed
3 years ago
2
parallel DFT and some small improvements
#367
gitpeterwind
closed
3 years ago
19
Possible error in Solvent part when running in MPI
#365
stigrj
closed
3 years ago
1
Fast exchange
#364
gitpeterwind
closed
3 years ago
22
MPI tests
#363
stigrj
closed
3 years ago
2
Bank upgrade
#362
gitpeterwind
closed
3 years ago
4
Bank upgrade
#361
gitpeterwind
closed
3 years ago
2
Bank upgrade
#360
gitpeterwind
closed
3 years ago
1
Superfast rotate
#359
gitpeterwind
closed
3 years ago
27
Prepare v1.0.1
#357
stigrj
closed
3 years ago
3
Decommission Minazo
#356
robertodr
closed
3 years ago
3
Misc fixes
#355
stigrj
closed
3 years ago
4
Need to force-refine SAD guess for heavier nuclei
#354
stigrj
closed
3 years ago
0
Change clone command to https version
#353
ilfreddy
closed
3 years ago
2
Limit Eigen to single thread
#352
stigrj
closed
3 years ago
2
Fix MPI deadlock
#351
stigrj
closed
3 years ago
2
Clean up actions
#350
robertodr
closed
3 years ago
1
Tickle Minazo
#349
robertodr
closed
3 years ago
0
Change fetch-depth
#348
robertodr
closed
3 years ago
1
Fix precision issue with chk initial guess
#347
stigrj
closed
3 years ago
4
Update DANGER_GITHUB_API_TOKEN
#346
robertodr
closed
3 years ago
2
Rewrite read-in of SAD guess
#345
robertodr
opened
3 years ago
14
Fix runtime failure while reading basis set for SAD guess
#344
robertodr
closed
3 years ago
6
Remove Travis CI badge
#343
robertodr
closed
3 years ago
1
Move from Travis to GitHub actions
#342
robertodr
closed
3 years ago
2
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