Support DPSpin for AtomicModel#3301
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njzjz merged 69 commits intodeepmodeling:develfrom Mar 7, 2024
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #3301 +/- ##
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+ Coverage 76.97% 77.04% +0.06%
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Files 423 394 -29
Lines 35950 31948 -4002
Branches 1620 909 -711
==========================================
- Hits 27674 24613 -3061
+ Misses 7408 6807 -601
+ Partials 868 528 -340 ☔ View full report in Codecov by Sentry. |
njzjz
reviewed
Feb 20, 2024
Signed-off-by: Duo <50307526+iProzd@users.noreply.github.com>
iProzd
commented
Feb 22, 2024
njzjz
reviewed
Feb 22, 2024
wanghan-iapcm
requested changes
Feb 23, 2024
| pref_e = self.limit_pref_e + (self.start_pref_e - self.limit_pref_e) * coef | ||
| pref_fr = self.limit_pref_fr + (self.start_pref_fr - self.limit_pref_fr) * coef | ||
| pref_fm = self.limit_pref_fm + (self.start_pref_fm - self.limit_pref_fm) * coef | ||
| pref_v = self.limit_pref_v + (self.start_pref_v - self.limit_pref_v) * coef |
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njzjz
reviewed
Mar 6, 2024
Signed-off-by: Duo <50307526+iProzd@users.noreply.github.com>
for more information, see https://pre-commit.ci
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| class SpinTest(unittest.TestCase): | ||
| def setUp(self): | ||
| type_map_1 = ["H", "O"] |
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Unused local variable
| self.use_spin_1 = [False, False] | ||
| self.virtual_scale_1 = [0.1, 0.1] | ||
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| type_map_2 = ["B", "Ni", "O"] |
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Unused local variable
| self.use_spin_2 = [False, True, False] | ||
| self.virtual_scale_2 = [0.1, 0.1, 0.1] | ||
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| type_map_3 = ["H", "O", "B", "Ni", "O"] |
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Unused local variable
wanghan-iapcm
approved these changes
Mar 7, 2024
Collaborator
|
LGTM |
njzjz
approved these changes
Mar 7, 2024
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This PR support DPSpin for AtomicModel:
Spinbase class to handle spin-related information.SpinModelimplementation in pt, which can generally take any backbone model, with input and output process for output likeenergy,dipoleand etc.SpinEnergyModelimplementation inherited fromSpinModelforenergycalclulation.Input improvement, now DPSpin model can take real
spinas input withvitual_scale, which can support much more flexible input. (Also with dataset support forspininput.)EnergySpinLossclass to processenergy,force_real,force_mag,virial.Add
protectionfor environment calculations.TODO:
forward_lowerforSpinModel.data_statwith generalexclude_typesfor descriptors and fittings.SpinModelmodels.Will fix in next PRs: