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pren / poltype

POLTYPE: AMOEBA parametrization tool
https://pren.github.io/poltype
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Not detecting scratch files #87

Closed EnriqueVqz92 closed 3 years ago

EnriqueVqz92 commented 3 years ago

Hello. I got the following issue after trying to run the poltype command. The error message is:

FileNotFoundError: [Errno 2] No such file or directory: '/scratch/jv0299'

I have changed the directory path to ensure that is calling the right directory and it won't work. I did not have any problem with the installation of Python packages, just when I tried to run poltype program. poltype_inputs.zip

mquevill commented 3 years ago

By default, if nothing is specified, POLTYPE will try to use /scratch. However, environment variables are also detected within POLTYPE. If you have GAUSS_SCRDIR defined for Gaussian or PSI_SCRATCH for Psi4, it will attempt to use those directories.

Your input files do not specify a scratchdir, so have you set either of these environment variables? Since you have not specified anything relating to Gaussian, check if PSI_SCRATCH is set.

If you want to use the directory at /scratch/jv0299, you need to make sure this directory already exists before running POLTYPE. If it does not exist yet, please run the following command to create it:

mkdir -p /scratch/jv0299

[In addition, the process should be able to write to that directory. That is, make sure the user has read/write permissions in that location.]

mquevill commented 3 years ago

Looking at your run_poltype.sh script, you are defining PSI_SCRATCH. Does this directory exist?

In addition, you define things for Gaussian. But since you aren't setting use_gaus or use_gausoptonly, it will use Psi4 only.

However, there is a quirk of the code: https://github.com/pren/poltype/blob/a772dd9a967f1f27379d99c2a6bd4b55c22a30e0/PoltypeModules/poltype.py#L706-L715 Since you have GAUSS_SCRDIR defined, it is using whatever you define for GAUSS_SCRDIR, even for Psi4.