psi4: external libint + generic blas, dft-d3: replace with free fork #138
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
markuskowa
reviewed
Jan 19, 2022
markuskowa
reviewed
Jan 19, 2022
markuskowa
reviewed
Jan 19, 2022
psi4: remove preConfigure that was used for libint linking psi4: cmakeFlagsArray instead of cmakeFlags psi4: dont use cmake install hack psi4: cmake libint dirs
dftd3: remove unused patch
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
I've somewhat split up the Psi4 package. Libint now builds as a separate derivation, hopefully drastically improving caching and reducing build times, when dependencies of just Psi4 update. Also I am now allowing Psi4 to build with generic BLAS. The situation in Psi4 improved slightly and threaded BLAS might still be dangerous in some modules, but can always be worked around when setting
OMP_NUM_THREADS=1. Furthermore I've substituted the DFT-D3 package by the fork of dftb+. It clearly states a GPLv1 license, is written in free form fortran and is otherwise fully compatible to 3.2rev0 of the original program.In consequence, Psi4 can now be built with
allowUnfree = false, which is nice, as it allows us to put Psi4 into cachix and the build really takes forever, due to libint.Still, the custom libint is required until these issues are resolved: