NixOS-QChem
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Nix-QChem
Nix expressions for HPC/Quantum chemistry software packages
Update to the most recent XTB version with many new features and bugfixes. XTB now requires 2 new dependencies: - mctc-lib to unify input file parsing between different Grimme group...
It is time to take another look at packages that can be moved to upstream nixpkgs. The following packages are good candidates: * [ ] adcc * [ ] ~~cppe~~...
Exatensor, here we are! Unfortunately now requires Cuda. Then again its a library for computations on GPUs, so that's probably fair. Unfortunately it breaks linking in DIRAC, as this misses...
This is an attempt to integrate Intel MPI into nixpkgs. The derivation builds nicely, but programs compiled with `mpicc` segfault (tested with a minimalist MPI hello world).
https://www.molpro.net/manual/doku.php?id=recent_changes#new_features_of_molpro20221 The following things have changed: * The test now fails, since optg/freq optimize to the state averaged energies per default instead of the ground state * a direct sequence...
This PR adds a template flake with reasonable defaults and hints for easy customisation. Closes #443 I've also added small section in the `README.md` and `nix flake init -t github:nix-qchem/nixos-qchem`...
We currently do not know if it still works.
I'm trying to use the latest version of the flake and I think the build cache is not being populated, since it tries to build the Psi4 stack (for example)...
