search

zincware / IPSuite

Machine Learned Interatomic Potential Tools
https://ipsuite.readthedocs.io
Eclipse Public License 2.0
18 stars 10 forks source link

orca single point fix #313

Closed Tetracarbonylnickel closed 3 months ago

Tetracarbonylnickel commented 3 months ago

To be honest I don't know. Never used the orca calc before. I just followed the ASE documentation. Did not encountered CP2k issues with the same env, but i will run cp2k calcs soon, verify that, and let you know.

M-R-Schaefer commented 3 months ago

Yes I think that's a consequence of the new ASE release

Tetracarbonylnickel commented 3 months ago

Should we address the other ASE test fails here or merge and address it in an other PR?

M-R-Schaefer commented 3 months ago

huh that's strange. I would suggest to fix the merge conflict and let the tests run again.

M-R-Schaefer commented 3 months ago

Something is fishy with the EMT calculator. Exchanging it with the LJ calculator works. I am not super happy with skipping the test (which was done on main) as ase geoopt is pretty essential