The definition of the output on the cluster mol object didn't support setting it to a particular path. This meant that the output file from the cluster mol object was always stored in the current working directory, rather than where the output file of the main mean-field mol object was set to. This pull request fixes it, so that all PySCF output files are now stored in the same user defined directory.
basilib
commented
3 months ago
The definition of the output on the cluster
molobject didn't support setting it to a particular path. This meant that the output file from the clustermolobject was always stored in the current working directory, rather than where the output file of the main mean-fieldmolobject was set to. This pull request fixes it, so that all PySCF output files are now stored in the same user defined directory.