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libAtoms / testing-framework

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Add more point defects, and some other enhancements #5

Closed bernstei closed 3 years ago

bernstei commented 3 years ago

run-all.py supports multiple test sets and setting tests path. Possible to set bugs host, num procs manually. Antisite pair, all inequivalent intersitials, point defects. Make script running test model and test paths equivalently. Can now specify an arbitrary path (above the test_set component) for the tests. Use subprocess.run in run-all.py instead of os.system. Add try_restart to utilities.py relax_config(), and use it in point defect and surface tests.

closes #1 closes #4

bernstei commented 3 years ago

If no one complains now, I'm merging this one, and you give up the moral right to complain that I broke script CLI interfaces like run-model-test.py