Save all VCSGC parameters in generic input #262
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pmrv
commented
Jul 5, 2021
| @@ -506,7 +506,7 @@ def test_vcsgc_input(self): | |||
| self.job_vcsgc_input.calc_vcsgc(**args) | |||
| self.assertEqual(self.job_vcsgc_input.input.control['fix___vcsgc'], input_string) | |||
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| args['temperature_mc'] = 100., | |||
| args['temperature_mc'] = 100. | |||
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@liamhuber This broke the tests. I don't think this is intentional or is it and I'm missing it?
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Just a copy-paste error from a function signature I bet.
Pull Request Test Coverage Report for Build 1029862573
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Several parameters to
calc_vcsgcwere not saved before, so… I just do that now. This is helpful when doing pyiron tables on SGC jobs and you need to know e.g. the chemical potential.Will convert from draft as soon as I tested it on the cluster.