Control where temporary files are written

SebWouters / CheMPS2

CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry

GNU General Public License v2.0

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Control where temporary files are written #80

Closed JFurness1 closed 2 years ago

JFurness1 commented 3 years ago

Is it possible to control where PyCheMPS2 writes its temporary files when running through PySCF?

Currently it uses /tmp/ which has been fine until larger calculations have been filling up this smaller drive. I have larger drives I would like to use for scratch instead.

Is there an environment variable I can set, or option I can pass PyCheMPS2 to change where it writes its scratch files?

Many thanks, James

SebWouters commented 3 years ago

Hi James,

You can set it when creating the python DMRG solver: https://github.com/SebWouters/CheMPS2/blob/87f787ea74428f6dc27c6a74f16f91e1b3996501/PyCheMPS2/PyCheMPS2.pyx#L133

Does that work out?

Best regards, Sebastian