mrchem

mrchem copied to clipboard

Excited states solver

2

Implementing the Excited states solver. This is a re-make of #395 with better structure and is rebased on the changes introduced in #435, which needs to be merged before this...

Gabrielgerez

Read volumetric cube data from HDF5 binary file. This adds a dependency on the HDF5 library and the HighFive C++ wrappers to it. We could consider ditching HighFive and just...

robertodr

mrchem 1.1.x do not install libraries any more

2

The newer versions of mrchem install development headers, but have added OBJECT in [1a47fe1](https://github.com/MRChemSoft/mrchem/commit/1a47fe106e1b8e7a8b7346a5dd74a45a46de219a) which prevents the creation of distributable libraries. This is an issue for Linux distributions. Moreover, it...

susilehtola

Broken when mrcpp uses OpenMPI: ld: error: undefined symbol: mrcpp::SharedMemory::SharedMemory(int, int)

1

``` ===> Building for mrchem-1.1.0 [ 5% 2/20] cd /disk-samsung/freebsd-ports/science/mrchem/work/.build/python && /usr/local/bin/cmake -E copy /disk-samsung/freebsd-ports/science/mrchem/work/mrchem-1.1.0/python/mrchem/*.py /disk-samsung/freebsd-ports/science/mrchem/work/.build/lib/python/mrchem && /usr/local/bin/cmake -E copy_directory /disk-samsung/freebsd-ports/science/mrchem/work/mrchem-1.1.0/python/mrchem/input_parser /disk-samsung/freebsd-ports/science/mrchem/work/.build/lib/python/mrchem/input_parser [ 10% 2/20] cd /disk-samsung/freebsd-ports/science/mrchem/work/mrchem-1.1.0/cmake/custom && /usr/local/bin/cmake -DINPUT_DIR=/disk-samsung/freebsd-ports/science/mrchem/work/mrchem-1.1.0...

yurivict

Installing in mac

1

Documentation should have an example of installing in one of the new M1 mac processors with arm architecture. Following @robertodr @bjorgve and @Christian48596 i used this command to build MRChem...

Gabrielgerez

Cannot run without input

6

I would expect that MRChem could be run without input so that a dummy empty calculation can be run. This would be useful for debugging or test runs where the...

Gabrielgerez

Proper handling of physical constants

3

E.g. through https://github.com/MolSSI/QCElemental, but this requires new C++ interface

stigrj

Rewrite read-in of SAD guess

14

Currently the SAD guess is read from 2 files: - The basis set file in DALTON format (I believe) in `O.bas` - The atomic density in `O.dens` The two can...

robertodr

Copy of https://github.com/MRChemSoft/mrcpp/issues/191 for MRChem. [cppcheck.log](https://github.com/MRChemSoft/mrchem/files/7791269/cppcheck.log)

susilehtola

Need to extend `Tensor` to also include functions and orbital vectors

stigrj