add test_lego module

.github/workflows/tests.yml

@@ -56,6 +56,9 @@ jobs:
       - name: Test_group
         run: pytest tests/test_group.py
 
+      - name: Test_lego
+        run: pytest tests/test_lego.py 
+
       #- name: Test_xrd
       #  run: pytest tests/test_xrd.py
 

tests/test_lego.py

@@ -0,0 +1,92 @@
+# python -m unittest pyxtal/test_all.py
+import unittest
+from pyxtal.lego.builder import mof_builder
+from pyxtal import pyxtal
+import random
+import numpy as np
+
+xtal = pyxtal()
+xtal.from_spg_wps_rep(194, ['2c', '2b'], [2.46, 6.70])
+cif_file = xtal.to_pymatgen()
+
+builder1 = mof_builder(['C'], [1], verbose=False)
+builder1.set_descriptor_calculator(mykwargs={'rcut': 1.9})
+builder1.set_reference_enviroments(cif_file)
+builder1.set_criteria(CN={'C': [3]})
+
+xtal.from_spg_wps_rep(92, ['4a', '8b'], [5.085, 7.099, 0.294, 0.094, 0.241, 0.826], ['Si', 'O'])
+cif_file = xtal.to_pymatgen()
+builder2 = mof_builder(['Si', 'O'], [1, 2], verbose=False)
+builder2.set_descriptor_calculator(mykwargs={'rcut': 2.4})
+builder2.set_reference_enviroments(cif_file)
+builder2.set_criteria(CN={'Si': [4], 'O': [2]}, exclude_ii=True)
+
+class TestBuilder(unittest.TestCase):
+    def test_gen_xtal(self):
+        print("test_gen_xtal")
+        random.seed(0)
+        np.random.seed(0)
+        spg, wps = 191, [['6j', '6j', '6k']]
+        xtal, sim = builder1.generate_xtal(spg, wps, 50,
+                                           N_max = 1,
+                                           add_db = False,
+                                           random_state = 2)
+        assert sim < 1e-2
+
+    def test_opt_xtal(self):
+        print("test_opt_xtal")
+        spg, wps = 179, ['6a', '6a', '6a', '6a']
+        for x in [
+                    [11.111, 2.640, 0.290, 0.751, 0.421, 0.872],
+                    [ 7.952, 2.606, 0.592, 0.926, 0.608, 0.307],
+        ]:
+            xtal = pyxtal()
+            xtal.from_spg_wps_rep(spg, wps, x, ['C']*len(wps))
+            xtal, sim, _ = builder1.optimize_xtal(xtal, add_db=False)
+            assert sim < 1e-2
+
+    def test_opt_xtal2(self):
+        spg, wps = 92, ['4a', '8b']
+        for x in [[5.0, 7.1, 0.3, 0.1, 0.2, 0.8]]:
+            xtal = pyxtal()
+            xtal.from_spg_wps_rep(spg, wps, x, ['Si', 'O'])
+            xtal, sim, _ = builder2.optimize_xtal(xtal, add_db=False)
+            assert sim < 1e-2
+
+    def test_opt_xtals(self):
+        print("test_opt_xtals")
+        spg, wps = 179, ['6a', '6a', '6a', '6a']
+        xtals = []
+        for x in [
+                    [11.111, 2.640, 0.290, 0.751, 0.421, 0.872],
+                    [ 7.952, 2.606, 0.592, 0.926, 0.608, 0.307],
+                 ]:
+            xtal = pyxtal()
+            xtal.from_spg_wps_rep(spg, wps, x, ['C']*len(wps))
+            xtals.append(xtal)
+        xtals = builder1.optimize_xtals(xtals, add_db=False)
+        assert len(xtals) == 2
+        #builder.optimize_xtals(xtals, opt_type='local', ncpu=2)
+
+    def test_diamond(self):
+        print("test_diamond")
+        xtal = pyxtal()
+        xtal.from_spg_wps_rep(227, ['8a'], [3.6], ['C'])
+        xtals = xtal.subgroup(group_type='t+k')[7:]
+        print("\nFirst split", xtal.group.number, len(xtals))
+        for i, xtal1 in enumerate(xtals):
+            xtal1s = xtal1.subgroup(group_type='t+k', max_cell=4)
+            print("\n2nd split", i, xtal1.group.number, len(xtal1s))
+            for _xtal1 in xtal1s[:3]:
+                _xtal1.optimize_lattice(standard=True)
+                final = _xtal1.subgroup_once(group_type='t+k')
+                if final is not None:
+                    #header = "{:3d} => ".format(xtal.group.number)
+                    #header += "{:3d} => ".format(xtal1.group.number)
+                    #header += "{:3d} => ".format(_xtal1.group.number)
+                    #header += "{:3d} ".format(final.group.number)
+                    #print(final.get_xtal_string(header=header))
+                    builder1.optimize_xtal(final, add_db=False)
+
+if __name__ == "__main__":
+    unittest.main()