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Add Option to set Psi4 Scratch Space #26

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2 tasks
ALescoulie opened this issue Feb 15, 2022 · 0 comments
Open
2 tasks

Add Option to set Psi4 Scratch Space #26

ALescoulie opened this issue Feb 15, 2022 · 0 comments
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@ALescoulie
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bug Something isn't working
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MDSAPT Development
Milestone
MD-SAPT 1.2.0

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@ALescoulie
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Issue

Psi4 scratch space defaults to /tmp which leads to jobs failing after scratch is filled.

TODO

  • Set scratch in Psi4 calls in sapt.py
  • Add option in input files for setting scratch
@ALescoulie ALescoulie added the bug Something isn't working label Feb 15, 2022
@ALescoulie ALescoulie added this to the MD-SAPT 1.2.0 milestone Feb 15, 2022
@ALescoulie ALescoulie added this to Issues in MDSAPT Development via automation Feb 15, 2022
@ALescoulie ALescoulie assigned ALescoulie and unassigned ALescoulie Feb 15, 2022
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@ALescoulie ALescoulie

Labels
bug Something isn't working
Projects
MDSAPT Development
Issues
Milestone
MD-SAPT 1.2.0
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@ALescoulie