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MRChemSoft
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mrchem
MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Handle missing MW guess orbitals, fixes #338
#341
stigrj
closed
3 years ago
2
Fix NMR print
#340
stigrj
closed
3 years ago
2
Always copy Python frontend module to build dir
#339
robertodr
closed
3 years ago
2
Lack of MW initial guess orbitals not properly handled
#338
ilfreddy
closed
3 years ago
0
Post-release fixes
#337
stigrj
closed
3 years ago
1
Prepare v1.0.0
#336
stigrj
closed
3 years ago
2
Update MRCPP
#335
stigrj
closed
3 years ago
2
Add build and test action
#334
robertodr
closed
3 years ago
4
Add GitHub action
#333
robertodr
closed
3 years ago
1
Use MPI_INT data type (MPI_INTEGER is Fortran)
#332
stigrj
closed
3 years ago
4
Makes QMPotenital non-virtual again!
#331
ilfreddy
closed
3 years ago
6
Can we make `QMPotential` not virtual?
#330
ilfreddy
closed
3 years ago
5
Fix MPI tests
#329
stigrj
closed
3 years ago
3
Update MRCPP
#328
stigrj
closed
3 years ago
1
Allow to disable architecture-specific flags
#327
robertodr
closed
3 years ago
1
Add --arch-flag option to setup
#326
stigrj
closed
3 years ago
0
Update to MRCPP-1.3.3 and XCFun-2.1.0
#325
stigrj
closed
3 years ago
3
Less warnings when building the docs
#324
Gabrielgerez
closed
3 years ago
7
Clean docs
#323
stigrj
closed
3 years ago
4
Changes to create a Conda package
#322
robertodr
closed
4 years ago
2
Prepare for v1.0.0-alpha3
#321
stigrj
closed
3 years ago
12
Molecular gradient
#320
robertodr
closed
3 years ago
13
Fix failing ReadTheDocs build
#319
stigrj
closed
4 years ago
1
Tasks
#318
gitpeterwind
closed
3 years ago
2
Contents of the python folder not copied every time make is run
#317
robertodr
closed
3 years ago
1
Fix RPATH handling
#316
robertodr
closed
4 years ago
2
Prepare MRChem for QCEngine
#315
robertodr
closed
4 years ago
3
Refactor mrchem.in
#314
robertodr
closed
4 years ago
13
Improve handling of JSON input
#313
robertodr
closed
4 years ago
4
Add --version flag to mrchem.x
#312
robertodr
closed
4 years ago
2
Require python 3.6 to run setup
#311
bjorgve
closed
4 years ago
3
Clean up after removal of runtest
#310
robertodr
closed
4 years ago
8
Require python 3.6 or better to run setup
#309
bjorgve
closed
4 years ago
3
Remove runtest dependency
#308
robertodr
closed
4 years ago
3
Fix installation of SAD input files
#307
stigrj
closed
4 years ago
3
Make parselglossy a developer-only dependency
#306
robertodr
closed
4 years ago
9
Build libmrchem as static library
#305
robertodr
closed
4 years ago
3
CMakeList fix for MAC
#304
ilfreddy
closed
4 years ago
2
Bump kramdown from 2.2.1 to 2.3.0 in /.ci
#303
dependabot[bot]
closed
4 years ago
2
Use latest XCFun
#302
robertodr
closed
4 years ago
2
XCFun bug in VWN3 functional for the spin-polarized case
#301
robertodr
closed
4 years ago
1
Few CMake fixes
#300
robertodr
closed
4 years ago
9
MRChem launcher
#299
stigrj
closed
4 years ago
2
Cherry-picks from master
#298
stigrj
closed
4 years ago
1
Bump master
#297
stigrj
closed
4 years ago
1
Bump version 1.0.0-alpha1
#296
stigrj
closed
4 years ago
1
Add .zenodo.json and update author list
#295
stigrj
closed
4 years ago
2
Update external to official MRCPP-1.2.0 and XCFun-2.0.0
#294
stigrj
closed
4 years ago
14
Update Gemfile.lock
#293
robertodr
closed
4 years ago
3
ZORA implementaton
#292
ilfreddy
closed
2 years ago
3
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