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qc2nl / qc2

Facilitate the orchestration of quantum chemistry applications on quantum computers
https://qc2.readthedocs.io/
Apache License 2.0
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Refactor ROSE-ASE calculator #23

Closed Cmurilochem closed 10 months ago

Cmurilochem commented 1 year ago

Make appropriate changes in ROSE-ASE to make it compatible with the new QC2schema workflow.

There are also additional issues to tackle at this stage due to changes of DIRAC23 in relation to previous versions. One that will dramatically affect ROSE is that the DFCOEF file (input of rose) has been replaced by AOMOMAT in DIRAC23.