Add test for relaxation trajectory saving.

materialsvirtuallab · Jul 26, 2023 · ebf7f3c · ebf7f3c
1 parent 7449a5b
commit ebf7f3c
Show file tree

Hide file tree

Showing 3 changed files with 10 additions and 9 deletions.
diff --git a/tests/conftest.py b/tests/conftest.py
@@ -11,14 +11,8 @@
 from __future__ import annotations
 
 import pytest
-from pymatgen.core import Lattice, Molecule, Structure
 from pymatgen.util.testing import PymatgenTest
 
-from matgl.ext.pymatgen import Molecule2Graph, Structure2Graph, get_element_list
-from matgl.graph.compute import (
-    compute_pair_vector_and_distance,
-)
-
 
 @pytest.fixture(scope="session")
 def LiFePO4():

diff --git a/tests/test_phonon.py b/tests/test_phonon.py
@@ -1,2 +1,5 @@
+from __future__ import annotations
+
+
 def test_PhononCalc():
     assert True
diff --git a/tests/test_relaxation.py b/tests/test_relaxation.py
@@ -1,6 +1,9 @@
-import pytest
-import matgl
+from __future__ import annotations
+
+import os
 
+import matgl
+import pytest
 from matgl.ext.ase import M3GNetCalculator
 
 from matcalc.relaxation import RelaxCalc
@@ -10,7 +13,7 @@ def test_RelaxCalc(LiFePO4):
     potential = matgl.load_model("M3GNet-MP-2021.2.8-PES")
     calculator = M3GNetCalculator(potential=potential, stress_weight=0.01)
 
-    pcalc = RelaxCalc(calculator)
+    pcalc = RelaxCalc(calculator, traj_file="lfp_relax.txt")
     results = pcalc.calc(LiFePO4)
     assert results["a"] == pytest.approx(4.755711375217371)
     assert results["b"] == pytest.approx(6.131614236614623)
@@ -23,3 +26,4 @@ def test_RelaxCalc(LiFePO4):
     results = list(pcalc.calc_many([LiFePO4] * 2))
     assert len(results) == 2
     assert results[-1]["a"] == pytest.approx(4.755711375217371)
+    os.remove("lfp_relax.txt")