add Minimizer plugin and System.minimize method#304
add Minimizer plugin and System.minimize method#304wanghan-iapcm merged 10 commits intodeepmodeling:develfrom
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Conflicts: dpdata/driver.py dpdata/system.py
Codecov ReportBase: 82.07% // Head: 82.21% // Increases project coverage by
Additional details and impacted files@@ Coverage Diff @@
## devel #304 +/- ##
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+ Coverage 82.07% 82.21% +0.13%
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Files 67 67
Lines 5834 5891 +57
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+ Hits 4788 4843 +55
- Misses 1046 1048 +2
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dpdata/driver.py
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| for atoms in structures: | ||
| atoms.calc = self.ase_calculator | ||
| dyn = LBFGS(atoms, logfile=None) | ||
| dyn.run(fmax=5e-3) | ||
| ls = dpdata.LabeledSystem(atoms, fmt="ase/structure", type_map=data['atom_names']) | ||
| labeled_system.append(ls) |
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Does one have any chance of specifying the optimizer and the parameters for optimization?
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Good point, let me consider how to design the API
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Could you please provide doc on how to use the minimizer?
especially when one wants to change the default fmax of "ase".
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This PR adds the
minimizemethod toSystemand also the Minimizer plugins. Also add two minimizers: ASE and AMBER SQM.