Markus Kowalewski

Packages suitable for upstream nixpkgs

2

It is time to take another look at packages that can be moved to upstream nixpkgs. The following packages are good candidates: * [ ] adcc * [ ] ~~cppe~~...

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...

We currently do not know if it still works.

## Description of changes Mostly a bugfix release: https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.2.3.md ## Things done - Built on platform(s) - [x] x86_64-linux - [ ] aarch64-linux - [ ] x86_64-darwin - [ ]...

## Description of changes * update ntirpc accordingly: ntirpc: 5.8 -> 6.0.1 * ntirpc: split output -> out, dev ## Things done - Built on platform(s) - [x] x86_64-linux -...