Guix Package for OpenMolcas: Request for Comments
Hello OpenMolcas Community:
I am interested in packaging libre electronic structure theory codes for GNU Guix. To that goal, I have created a Guix package recipe for OpenMolcas (attached):
One can test easily by adding this to your channels.scm:
(channel
(name 'ecbrown-guix)
(url "https://ericcbrown.com/git/ecbrown-guix.git")
(introduction
(make-channel-introduction
"72e02daa4cf59a5e591387e299729f2509128b58"
(openpgp-fingerprint
"AA5F 523D FD6D 0478 8505 6A7D C1D5 F8F0 85BF 4CF3"))))
Then at the shell:
guix pull
guix install openmolcas
should give the pymolcas executable. I have tested it with:
env MOLCAS=${HOME}/.guix-profile/share/openmolcas \
PYTHONPATH=${HOME}/.guix-profile/lib/python3.8/site-packages \
pymolcas water.input -f
and things work as expected.
A couple of points:"characteristic"/"features":
- 64-bit OpenBLAS build (ilp64)
- Perhaps strange locations due to relations in /bin, /share hierarchy. (not like /opt/)
- No external packages at this moment, but foreseeable
I welcome any comments you have, and I hope this proves a useful way for people to get an OpenMolcas in many environments and contexts provided by GNU Guix.
Best regards, Eric
Edited by Eric Brown