Improvements to ORCA support #207
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…atoms and basis_set methods.
…be used to build new ones more quickly
…at will be used to build new ones more quickly" This reverts commit 89c127f.
This reverts commit dfb5685.
…-expand-the-orcajob
…ocesses used to prevent ORCA errors
…tead of slurm_submitdir
…nts it from submitting double jobs
…nts it from submitting double jobs
Parity with main
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SiebeLeDe
approved these changes
Apr 24, 2024
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Thanks for checking! I think we should leave that to the user. It would then also depend on the cluster that the user is running the jobs on. |
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I simplified job-building for ORCA jobs, mainly related to setting the main settings. I also added support for Ghost atoms, which are needed to do counterpoise corrections/calculate the BSSE. ORCAJob now also tries to find the orca executable (we need the full path to run orca) by setting the default orca_path to "$(which orca)".