Support DPSpin for AtomicModel #3301

iProzd · 2024-02-19T12:39:53Z

This PR support DPSpin for AtomicModel:

Spin base class to handle spin-related information.
SpinModel implementation in pt, which can generally take any backbone model, with input and output process for output like energy, dipole and etc.
SpinEnergyModel implementation inherited from SpinModel for energy calclulation.
Input improvement, now DPSpin model can take real spin as input with vitual_scale, which can support much more flexible input. (Also with dataset support for spin input.)
EnergySpinLoss class to process energy, force_real, force_mag, virial.
Add protection for environment calculations.

TODO:

Support forward_lower for SpinModel.
Add data_stat with general exclude_types for descriptors and fittings.
Add examples and UTs.
numpy model
Support multi-task training for SpinModel models.

Will fix in next PRs:

tf consistency test (?)

deepmd/pt/train/training.py

deepmd/dpmodel/utils/spin.py

deepmd/pt/loss/ener_spin.py

codecov · 2024-02-19T12:48:44Z

Codecov Report

Attention: Patch coverage is 83.60656% with 140 lines in your changes are missing coverage. Please review.

Project coverage is 77.04%. Comparing base (fa8e645) to head (c0700c9).

Files	Patch %	Lines
deepmd/dpmodel/model/spin_model.py	68.96%	45 Missing ⚠️
deepmd/pt/loss/ener_spin.py	69.15%	33 Missing ⚠️
deepmd/utils/spin.py	82.55%	15 Missing ⚠️
deepmd/dpmodel/model/model.py	33.33%	14 Missing ⚠️
deepmd/entrypoints/test.py	66.66%	12 Missing ⚠️
deepmd/pt/infer/deep_eval.py	83.33%	12 Missing ⚠️
deepmd/dpmodel/utils/exclude_mask.py	50.00%	3 Missing ⚠️
deepmd/pt/train/training.py	78.57%	3 Missing ⚠️
deepmd/pt/model/model/spin_model.py	99.54%	1 Missing ⚠️
deepmd/tf/descriptor/se_a.py	66.66%	1 Missing ⚠️
... and 1 more

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #3301      +/-   ##
==========================================
+ Coverage   76.97%   77.04%   +0.06%     
==========================================
  Files         423      394      -29     
  Lines       35950    31948    -4002     
  Branches     1620      909     -711     
==========================================
- Hits        27674    24613    -3061     
+ Misses       7408     6807     -601     
+ Partials      868      528     -340

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deepmd/pt/model/descriptor/env_mat.py

deepmd/pt/model/atomic_model/wrapper_atomic_model.py

deepmd/pt/model/model/dp_zbl_model.py

deepmd/pt/model/model/ener_model.py

deepmd/dpmodel/utils/spin.py

deepmd/pt/model/model/__init__.py

Signed-off-by: Duo <50307526+iProzd@users.noreply.github.com>

deepmd/pt/utils/stat.py

deepmd/pt/utils/spin.py

deepmd/dpmodel/utils/spin.py

deepmd/pt/utils/env_mat_stat.py

deepmd/pt/model/task/ener.py

deepmd/pt/model/model/__init__.py

deepmd/pt/model/model/dp_spin_model.py

wanghan-iapcm

UT for all the spin implementations.
env_protection should be added to dpmodel
UT for env_protection.
the implementation of the dpmodel is not consistent with the pt side.

deepmd/pt/model/model/dp_spin_model.py

deepmd/pt/utils/spin.py

deepmd/pt/model/model/dp_spin_model.py

source/tests/pt/model/test_autodiff.py

source/tests/pt/model/test_ener_spin_model.py

deepmd/pt/loss/ener_spin.py

+        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


source/tests/tf/test_deeppot_a.py

deepmd/infer/deep_eval.py

examples/spin/se_e2_a/input_torch.json

wanghan-iapcm

I see

deepmd/dpmodel/output_def.py

source/tests/pt/model/test_autodiff.py

deepmd/pt/infer/deep_eval.py

deepmd/infer/deep_pot.py

deepmd/pt/loss/ener_spin.py

deepmd/pt/model/descriptor/descriptor.py

deepmd/pt/model/task/fitting.py

deepmd/pt/utils/env_mat_stat.py

deepmd/utils/spin.py

Signed-off-by: Duo <50307526+iProzd@users.noreply.github.com>

for more information, see https://pre-commit.ci

source/tests/pt/test_dp_test.py

source/tests/common/test_spin.py

+
+class SpinTest(unittest.TestCase):
+    def setUp(self):
+        type_map_1 = ["H", "O"]


source/tests/common/test_spin.py

+        self.use_spin_1 = [False, False]
+        self.virtual_scale_1 = [0.1, 0.1]
+
+        type_map_2 = ["B", "Ni", "O"]


source/tests/common/test_spin.py

+        self.use_spin_2 = [False, True, False]
+        self.virtual_scale_2 = [0.1, 0.1, 0.1]
+
+        type_map_3 = ["H", "O", "B", "Ni", "O"]


wanghan-iapcm · 2024-03-07T09:23:04Z

LGTM

Support DPSpin for AtomicModel

c19f829

iProzd requested review from njzjz and wanghan-iapcm February 19, 2024 12:40

github-actions bot added the Python label Feb 19, 2024

Merge branch 'devel' into spin_rf

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iProzd added 11 commits February 20, 2024 18:50

Improve the model inherit

b740b2d

delete abstractclassmethod

85f8c12

resolve conversations

feb9907

Merge branch 'devel' into spin_rf

a8a6609

fix QL

cd23522

Merge branch 'devel' into spin_rf

3f4b46b

Signed-off-by: Duo <50307526+iProzd@users.noreply.github.com>

fix uts

5841e59

Merge branch 'devel' into spin_rf

96426c3

fix uts

c7b6c42

reformat spin model

2915121

Merge branch 'devel' into spin_rf

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iProzd requested review from njzjz and wanghan-iapcm February 22, 2024 14:54

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fix cuda error

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iProzd added 2 commits February 26, 2024 01:41

Add uts and reformat SpinModel

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iProzd added 2 commits March 6, 2024 02:57

Update multi_task.py

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iProzd and others added 9 commits March 6, 2024 16:50

Merge branch 'devel' into spin_rf

9dccb1c

use to_numpy_array

3cb3316

Update has_spin

7cb8f9c

add mask in stat data

84d1c70

Merge branch 'devel' into spin_rf

fa9ff2c

Signed-off-by: Duo <50307526+iProzd@users.noreply.github.com>

[pre-commit.ci] auto fixes from pre-commit.com hooks

dcaf07c

for more information, see https://pre-commit.ci

Fix uts

5b49c75

replace expand_aparam from fitting to model

3c09148

Add dp test ut for spin

a73c314

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iProzd added 2 commits March 7, 2024 14:56

add ut for spin loss

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add ut for spin

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Update test_dp_test.py

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Merged via the queue into deepmodeling:devel with commit 09bd522 Mar 7, 2024

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njzjz mentioned this pull request Apr 2, 2024

[TYPO] #3635

Closed

Support DPSpin for AtomicModel #3301

Support DPSpin for AtomicModel #3301

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