autocas

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This branch represents the [Chronus Quantum](https://urania.chem.washington.edu/chronusq/chronusq_public/-/wikis/Home?version_id=d82ae91a699ceff9f4fc75202b5ae221584adfef) AutoCAS interface that was used for the [AutoRXN paper](https://arxiv.org/abs/2211.14688). Overall, this branch implements an interface to Chronus Quantum for the calculation of both the...

adam-grofe

environment variables not read

1

When I am setting MOLCAS_NPROCS=16 only one core is used nevertheless when I run python3 -m scine_autocas --xyz_file mol.xyz This is the output WorkDir: /scratch/ben/molcas_scratch MOLCAS_NPROCS: 1 OMP_NUM_THREADS: 1 QCMaquis_CPU:...

chburger

Container image for autocas use?

1

Hi team! We are currently trying to set up autocas together with openmolcas, for a project where we'd like to get a consistent active space along reaction coordinated where bond...

leforesb