support spin for deepmd format (#750)

- support spin for deepmd format
- modify name "mag_forces" to "force_mags"

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->

## Summary by CodeRabbit

- **New Features**
- Introduced a new function to register spin data types, enhancing data
handling capabilities.
	- Added unit tests for reading spin data from NPY and raw formats.

- **Changes**
- Updated dictionary keys from `"mag_forces"` to `"force_mags"` across
multiple files for consistency.
- Introduced new data entries and modified existing numerical values in
various raw data files.

- **Bug Fixes**
- Adjusted test cases to reflect the updated naming convention for force
magnitudes.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

---------

Co-authored-by: root <pxlxingliang>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

dpdata/abacus/md.py

@@ -220,7 +220,7 @@ def get_frame(fname):
     if len(magmom) > 0:
         data["spins"] = magmom
     if len(magforce) > 0:
-        data["mag_forces"] = magforce
+        data["force_mags"] = magforce
     if len(move) > 0:
         data["move"] = move
 

dpdata/abacus/relax.py

@@ -217,7 +217,7 @@ def get_frame(fname):
     if len(magmom) > 0:
         data["spins"] = magmom
     if len(magforce) > 0:
-        data["mag_forces"] = magforce
+        data["force_mags"] = magforce
     if len(move) > 0:
         data["move"] = move
 

dpdata/abacus/scf.py

@@ -511,7 +511,7 @@ def get_frame(fname):
     if len(magmom) > 0:
         data["spins"] = magmom
     if len(magforce) > 0:
-        data["mag_forces"] = magforce
+        data["force_mags"] = magforce
     if len(move) > 0:
         data["move"] = move[np.newaxis, :, :]
     # print("atom_names = ", data['atom_names'])

dpdata/plugins/abacus.py

@@ -56,9 +56,9 @@ def register_mag_data(data):
             deepmd_name="spin",
         )
         dpdata.LabeledSystem.register_data_type(dt)
-    if "mag_forces" in data:
+    if "force_mags" in data:
         dt = DataType(
-            "mag_forces",
+            "force_mags",
             np.ndarray,
             (Axis.NFRAMES, Axis.NATOMS, 3),
             required=False,

dpdata/plugins/deepmd.py

@@ -10,17 +10,41 @@
 import dpdata.deepmd.hdf5
 import dpdata.deepmd.mixed
 import dpdata.deepmd.raw
+from dpdata.data_type import Axis, DataType
 from dpdata.driver import Driver
 from dpdata.format import Format
 
 if TYPE_CHECKING:
     import h5py
 
 
+def register_spin():
+    dt = DataType(
+        "spins",
+        np.ndarray,
+        (Axis.NFRAMES, Axis.NATOMS, 3),
+        required=False,
+        deepmd_name="spin",
+    )
+    dpdata.System.register_data_type(dt)
+    dpdata.LabeledSystem.register_data_type(dt)
+
+    dt = DataType(
+        "force_mags",
+        np.ndarray,
+        (Axis.NFRAMES, Axis.NATOMS, 3),
+        required=False,
+        deepmd_name="force_mag",
+    )
+    dpdata.System.register_data_type(dt)
+    dpdata.LabeledSystem.register_data_type(dt)
+
+
 @Format.register("deepmd")
 @Format.register("deepmd/raw")
 class DeePMDRawFormat(Format):
     def from_system(self, file_name, type_map=None, **kwargs):
+        register_spin()
         return dpdata.deepmd.raw.to_system_data(
             file_name, type_map=type_map, labels=False
         )
@@ -30,6 +54,7 @@ def to_system(self, data, file_name, **kwargs):
         dpdata.deepmd.raw.dump(file_name, data)
 
     def from_labeled_system(self, file_name, type_map=None, **kwargs):
+        register_spin()
         return dpdata.deepmd.raw.to_system_data(
             file_name, type_map=type_map, labels=True
         )
@@ -41,6 +66,7 @@ def from_labeled_system(self, file_name, type_map=None, **kwargs):
 @Format.register("deepmd/comp")
 class DeePMDCompFormat(Format):
     def from_system(self, file_name, type_map=None, **kwargs):
+        register_spin()
         return dpdata.deepmd.comp.to_system_data(
             file_name, type_map=type_map, labels=False
         )
@@ -69,6 +95,7 @@ def to_system(self, data, file_name, set_size=5000, prec=np.float64, **kwargs):
         dpdata.deepmd.comp.dump(file_name, data, set_size=set_size, comp_prec=prec)
 
     def from_labeled_system(self, file_name, type_map=None, **kwargs):
+        register_spin()
         return dpdata.deepmd.comp.to_system_data(
             file_name, type_map=type_map, labels=True
         )
@@ -149,6 +176,7 @@ def mix_system(self, *system, type_map, **kwargs):
         return dpdata.deepmd.mixed.mix_system(*system, type_map=type_map, **kwargs)
 
     def from_multi_systems(self, directory, **kwargs):
+        register_spin()
         sys_dir = []
         for root, dirs, files in os.walk(directory):
             if (
@@ -204,6 +232,8 @@ def _from_system(
         """
         import h5py
 
+        register_spin()
+
         if isinstance(file_name, (h5py.Group, h5py.File)):
             return dpdata.deepmd.hdf5.to_system_data(
                 file_name, "", type_map=type_map, labels=labels

tests/test_abacus_spin.py

@@ -31,7 +31,7 @@ def test_scf(self):
             decimal=8,
         )
         np.testing.assert_almost_equal(
-            data["mag_forces"][0],
+            data["force_mags"][0],
             [
                 [-0.0000175013, -0.0000418680, -0.3669618965],
                 [-0.0000161517, -0.0000195198, -0.3669821632],
@@ -47,7 +47,7 @@ def test_scf(self):
         sys2 = dpdata.LabeledSystem(self.dump_path, fmt="deepmd/npy")
         np.testing.assert_almost_equal(data["spins"], sys2.data["spins"], decimal=8)
         np.testing.assert_almost_equal(
-            data["mag_forces"], sys2.data["mag_forces"], decimal=8
+            data["force_mags"], sys2.data["force_mags"], decimal=8
         )
 
     def test_relax(self):
@@ -84,9 +84,9 @@ def test_relax(self):
             ]
         )
         self.assertEqual(len(data["spins"]), 3)
-        self.assertEqual(len(data["mag_forces"]), 3)
+        self.assertEqual(len(data["force_mags"]), 3)
         np.testing.assert_almost_equal(data["spins"], spins_ref, decimal=8)
-        np.testing.assert_almost_equal(data["mag_forces"], magforces_ref, decimal=8)
+        np.testing.assert_almost_equal(data["force_mags"], magforces_ref, decimal=8)
 
         # dump to deepmd-npy
         mysys.to(file_name=self.dump_path, fmt="deepmd/npy")
@@ -96,7 +96,7 @@ def test_relax(self):
         sys2 = dpdata.LabeledSystem(self.dump_path, fmt="deepmd/npy")
         np.testing.assert_almost_equal(data["spins"], sys2.data["spins"], decimal=8)
         np.testing.assert_almost_equal(
-            data["mag_forces"], sys2.data["mag_forces"], decimal=8
+            data["force_mags"], sys2.data["force_mags"], decimal=8
         )
 
     def test_md(self):
@@ -141,9 +141,9 @@ def test_md(self):
             ]
         )
         self.assertEqual(len(data["spins"]), 4)
-        self.assertEqual(len(data["mag_forces"]), 4)
+        self.assertEqual(len(data["force_mags"]), 4)
         np.testing.assert_almost_equal(data["spins"], spins_ref, decimal=8)
-        np.testing.assert_almost_equal(data["mag_forces"], magforces_ref, decimal=8)
+        np.testing.assert_almost_equal(data["force_mags"], magforces_ref, decimal=8)
 
         # dump to deepmd-npy
         mysys.to(file_name=self.dump_path, fmt="deepmd/npy")
@@ -153,5 +153,5 @@ def test_md(self):
         sys2 = dpdata.LabeledSystem(self.dump_path, fmt="deepmd/npy")
         np.testing.assert_almost_equal(data["spins"], sys2.data["spins"], decimal=8)
         np.testing.assert_almost_equal(
-            data["mag_forces"], sys2.data["mag_forces"], decimal=8
+            data["force_mags"], sys2.data["force_mags"], decimal=8
         )

tests/test_deepmd_spin.py

@@ -0,0 +1,48 @@
+from __future__ import annotations
+
+import os
+import shutil
+import unittest
+
+from context import dpdata
+
+
+class TestDeepmdReadSpinNPY(unittest.TestCase):
+    def setUp(self):
+        self.tmp_save_path = "tmp.deepmd.spin/dump-tmp"
+
+    def tearDown(self):
+        if os.path.exists(self.tmp_save_path):
+            shutil.rmtree(self.tmp_save_path)
+
+    def check_Fe16(self, system):
+        self.assertTrue("spins" in system.data)
+        self.assertTrue("force_mags" in system.data)
+        self.assertEqual(system.data["spins"].shape, (2, 16, 3))
+        self.assertEqual(system.data["force_mags"].shape, (2, 16, 3))
+
+    def test_read_spin_npy(self):
+        system = dpdata.LabeledSystem("tmp.deepmd.spin/Fe16-npy", fmt="deepmd/npy")
+        self.check_Fe16(system)
+
+        system.to("deepmd/npy", self.tmp_save_path)
+        self.assertTrue(
+            os.path.isfile(os.path.join(self.tmp_save_path, "set.000/spin.npy"))
+        )
+        self.assertTrue(
+            os.path.isfile(os.path.join(self.tmp_save_path, "set.000/force_mag.npy"))
+        )
+
+    def test_read_spin_raw(self):
+        system = dpdata.LabeledSystem("tmp.deepmd.spin/Fe16-raw", fmt="deepmd/raw")
+        self.check_Fe16(system)
+
+        system.to("deepmd/raw", self.tmp_save_path)
+        self.assertTrue(os.path.isfile(os.path.join(self.tmp_save_path, "spin.raw")))
+        self.assertTrue(
+            os.path.isfile(os.path.join(self.tmp_save_path, "force_mag.raw"))
+        )
+
+
+if __name__ == "__main__":
+    unittest.main()

tests/tmp.deepmd.spin/Fe16-npy/type.raw

@@ -0,0 +1,16 @@
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0

tests/tmp.deepmd.spin/Fe16-npy/type_map.raw

@@ -0,0 +1 @@
+Fe

tests/tmp.deepmd.spin/Fe16-raw/box.raw

@@ -0,0 +1,2 @@
+4.852406756199998838e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.308035870000000114e-02 4.868205980599999982e+00 0.000000000000000000e+00 2.678336190000000019e-02 -1.273453610000000076e-02 7.575130651200000287e+00
+4.852406756199998838e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.308035870000000114e-02 4.868205980599999982e+00 0.000000000000000000e+00 2.678336190000000019e-02 -1.273453610000000076e-02 7.575130651200000287e+00

tests/tmp.deepmd.spin/Fe16-raw/coord.raw

@@ -0,0 +1,2 @@
+7.265197249999999496e-02 4.801689380600000057e+00 7.557116530000000054e+00 2.502718440599999816e+00 4.848670014499999681e+00 7.528592681200000136e+00 6.829729569999999639e-02 2.503290553899999882e+00 7.542453851200000337e+00 2.387861248100000111e+00 2.392921626100000143e+00 1.227113879999999942e-02 1.248625939999999934e+00 1.235871750000000047e+00 1.962114260000000110e+00 3.579928339999999931e+00 1.308363060000000022e+00 1.944950500000000027e+00 1.261952210000000019e+00 3.670674079999999950e+00 1.937314930000000102e+00 3.648521740000000069e+00 3.517678329999999853e+00 1.842547099999999993e+00 7.917075379999999329e-02 4.015369999999999877e-03 3.783381850000000046e+00 2.364675399999999872e+00 3.114458000000000157e-02 3.819137730000000008e+00 4.877458919999999587e+00 2.472410029999999814e+00 3.767453989999999919e+00 2.441658079999999842e+00 2.449273470000000064e+00 3.787900969999999923e+00 1.207819179999999992e+00 1.185759330000000000e+00 5.700741540000000107e+00 3.672023149999999792e+00 1.266887440000000087e+00 5.690759779999999601e+00 1.225844649999999980e+00 3.688144059999999946e+00 5.677029669999999584e+00 3.729146230000000006e+00 3.577686089999999819e+00 5.653438930000000084e+00
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tests/tmp.deepmd.spin/Fe16-raw/energy.raw

@@ -0,0 +1,2 @@
+-5.454623401600000216e+04
+-5.454620955500000127e+04

tests/tmp.deepmd.spin/Fe16-raw/force.raw

@@ -0,0 +1,2 @@
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tests/tmp.deepmd.spin/Fe16-raw/force_mag.raw

@@ -0,0 +1,2 @@
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tests/tmp.deepmd.spin/Fe16-raw/spin.raw

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