« first day (991 days earlier)      last day (412 days later) » 

user1271772
user1271772
3:14 AM
I "very" missed opportunity:
3
Q: How can I build the wheels necessary for a quick installation of PySCFad on a "compute node"

Nike Dattani The following is the procedure I have been following: Install PySCFad module load python/3.10 flexiblas libxc/5.1.3 qcint # modify accordingly based on the modules available on your supercomputer virtualenv --no-download --clear ~/ve_pyscfad_wheel && source ~/ve_pyscfad_wheel/bin/activate pip i...

python high-performance-computing pyscf machine-learning optimization
Question asked 12 hours ago, 3 upvotes on question and 2 on answer but not in HNQ.
I could have written the answer within the first 8 hours but was discouraged by having only 1 upvote on the question, which came after posting it in Discord.
 
 
15 hours later…
Important Matters
Important Matters
5:59 PM
2
Q: How can I transform my unit cell positions to cartesian coordinates?

CamillaI have a structure with the parameters bellow: ibrav = 0 A = 6.05844 CELL_PARAMETERS {alat} 0.497698628 0.497698628 0.000000000 0.497698628 0.000000000 0.497698628 -0.000000000 0.497698628 0.497698628 Can someone help me to convert them to cartesian coordinates, please?

density-functional-theory quantum-espresso
 

« first day (991 days earlier)      last day (412 days later) »