add the interface between deepmd and pwmat#78
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Codecov Report
@@ Coverage Diff @@
## devel #78 +/- ##
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+ Coverage 86.28% 86.53% +0.24%
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Files 22 24 +2
Lines 2544 2836 +292
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+ Hits 2195 2454 +259
- Misses 349 382 +33
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Please firstly merge deepmodel:devel into your devel, and solve all conflicts. Please notice the new feature introudced by PR #77 You also need to add unittests for your implementation. |
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1, what is the propuse of including files: tests/pwmat/unconvergenceMOVEMENT, tests/pwmat/MOVEMENT? |
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add mlmd and movement files uniittests and remove unconvergenceMOVEMENT file |
| self.assertEqual(self.LabeledSystem1['energies'], -0.2197270691E+03) | ||
| self.assertEqual(self.LabeledSystem1.get_nframes(), 1) | ||
| self.assertEqual(self.LabeledSystem1.get_natoms(), 5) | ||
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The data of self.LabeledSystem1 should be tested.
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add the interface between dpdata and pwmat