ulissigroup / vasp-interactive

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Add compatibility test scripts #38

Closed alchem0x2A closed 1 year ago

alchem0x2A commented 1 year ago

Add more scripts for compatibility tests on laikapack / nersc systems. Thanks inputs from Zhengji, now all VASP on NERSC are at least with minimal support in VaspInteractive.

Contents added:

  1. [x] Test slurm scripts in examples/command-test-examples
  2. [x] Fix some bugs in ex00
  3. [x] Use gist to store test results from nersc scripts (https://gist.github.com/alchem0x2A/afede700c2b7703c77e10e51333bfa75)
  4. [x] Add a workflow to automatically label tests results using shield.io badge
  5. [x] Create a one-click action to send test to target machines
  6. [x] Time stamping on the gist entries
alchem0x2A commented 1 year ago

An example of CI workflow testing the binary compatibilities can be seem in https://github.com/ulissigroup/vasp-interactive/actions/runs/3294628109:

Docker images (**) Cori Haswell (†) Cori KNL (†) Perlmutter CPU (†) Perlmutter GPU (†)
VASP 5.4.x
VASP 5.4.x - TPC (*)
VASP 6.1.x
VASP 6.2.x
VASP 6.2.x - TPC (*)
VASP 6.3.x
VASP 6.3.x - TPC (*)

The workflow is dispatch-only to limit misusage on nersc quota. Things to think about for future maintance: