Issues
- 2
PeriodicTable vdW radii units
#222 opened - 3
MRChem driver
#214 opened - 18
Tag older subproject version
#208 opened - 1
Preinstalled Getkw
#206 opened - 0
Document pipenv
#194 opened - 3
JSON output
#187 opened - 75
libgetkw does not compile on ubuntu 18-10
#179 opened - 1
Something wrong with Hartree-Fock energies
#174 opened - 3
Proper handling of physical constants
#171 opened - 1
- 0
Cleanup property classes
#168 opened - 1
Design of higher order response operators
#167 opened - 1
Cleanup ResponseCalculations class
#166 opened - 1
Integration tests don't run on stallo
#164 opened - 3
Unit tests vs integration tests
#162 opened - 1
Touching `mrchem.in` forces recompilation
#160 opened - 2
Standard output
#159 opened - 5
NumPy file formats
#157 opened - 0
Installation guide on RTD out of date
#149 opened - 6
- 5
install runtest through PyPI
#138 opened - 4
Doc build fails on readthedocs
#128 opened - 3
Complex functions
#113 opened - 0
- 11
Update python scripts to python 3
#108 opened - 0
Use `std::shared_ptr` in TensorOperators
#105 opened - 2
New master branch
#101 opened - 11
Hybrid DFT
#97 opened - 0
Use new exported CMake target for MRCPP
#95 opened - 1
Static code analyzer warnings
#89 opened - 0
Reintroduce MPI
#88 opened - 0
Explicit electric field
#87 opened - 0
MRChem user's manual
#86 opened - 0
Initial guess solver
#85 opened - 2
xcfun always compiles in debug mode
#84 opened - 5
Include Eigen3 project
#79 opened - 7
DFT open shell input
#71 opened - 2
- 3
Doc build failing
#61 opened - 0
Calculation of electron density in MPI
#56 opened - 1
- 5
#pragma once
#51 opened - 2
DFT for large molecules fails
#48 opened - 4
KAIN is slightly off in MPI
#43 opened - 2
Test suite
#34 opened - 3
- 2
- 0
- 1
BLAS is not detected on stallo
#26 opened - 1