Issues
- 6
Failing response SCF test
#487 opened by stigrj - 2
- 0
Missing } in input file not detected
#482 opened by lratcliff - 2
- 7
- 1
Libxc interface?
#472 opened by susilehtola - 2
- 3
Questionable radii in periodictable.py
#419 opened by Gabrielgerez - 10
Inconsistent results MPI
#460 opened by moritzgubler - 6
- 0
SAD_GTO guess with MPI
#452 opened by stigrj - 2
mrchem 1.1.x do not install libraries any more
#448 opened by susilehtola - 5
Tests fail in mrchem-1.1.2 in Fedora rawhide
#447 opened by susilehtola - 6
Tests fail in mrchem-1.1.1 in Fedora 36.
#444 opened by susilehtola - 11
- 1
Broken when mrcpp uses OpenMPI: ld: error: undefined symbol: mrcpp::SharedMemory::SharedMemory(int, int)
#438 opened by yurivict - 1
Installing in mac
#431 opened by Gabrielgerez - 1
0-th iteration with SCRF too strict
#426 opened by Gabrielgerez - 7
There is no information about the `Environment` in outputs from calculations using solvent
#406 opened by Brakjen - 1
Translate molecule failing
#410 opened by stigrj - 6
Cannot run without input
#409 opened by Gabrielgerez - 0
Abort on restricted open-shell
#396 opened by stigrj - 0
saga.env has wrong python module version
#397 opened by Gabrielgerez - 2
Add shared library and soversion
#390 opened by susilehtola - 14
Rewrite read-in of SAD guess
#345 opened by robertodr - 5
Random crashes
#389 opened by susilehtola - 0
Static code analysis (MRChem)
#391 opened by susilehtola - 0
Error in NMR shieldings
#384 opened by stigrj - 1
Possible error in Solvent part when running in MPI
#365 opened by stigrj - 0
- 1
Bug in DFT Hessian calculation with MPI
#374 opened by stigrj - 0
Bug in open-shell exchange with MPI
#377 opened by stigrj - 0
- 0
Need to force-refine SAD guess for heavier nuclei
#354 opened by stigrj - 0
- 1
- 8
Compilation error with Intel icpc 17.4
#234 opened by miroi - 5
Can we make `QMPotential` not virtual?
#330 opened by ilfreddy - 0
Add --arch-flag option to setup
#326 opened by stigrj - 1
- 11
Quotes removed in setup_command
#261 opened by ilfreddy - 5
one- and two-electron operators
#289 opened by ilfreddy - 2
Polarizability tensor not printed with high prec
#225 opened by ilfreddy - 1
Cleanup mrchem.in
#247 opened by stigrj - 1
- 0
Cube plotting ranges
#240 opened by stigrj - 1
Get a DOI from Zenodo
#255 opened by robertodr - 0
- 5
building latest version
#232 opened by miroi - 0
Pilot code not compiling
#228 opened by Gabrielgerez