Add mace as another test

.ci_support/environment-mace.yml

@@ -0,0 +1,4 @@
+channels:
+- conda-forge
+dependencies:
+- pymace =0.3.4

.github/workflows/unittests_mace.yml

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+name: MatGL Unittest Linux 3.11
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Merge Notebook environment
+      run: |
+        cp .ci_support/environment.yml environment.yml
+        tail --lines=+4 .ci_support/environment-mace.yml >> environment.yml
+    - name: Setup Mambaforge
+      uses: conda-incubator/setup-miniconda@v2
+      with:
+        python-version: '3.11'
+        miniforge-variant: Mambaforge
+        channels: conda-forge
+        channel-priority: strict
+        activate-environment: my-env
+        environment-file: environment.yml
+        use-mamba: true
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 60
+      run: |
+        pip install versioneer[toml]==0.29
+        pip install . --no-deps --no-build-isolation
+        python -m unittest tests/test_evcurve_ase_mace.py

tests/test_evcurve_ase_mace.py

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+from ase.build import bulk
+from ase.optimize import LBFGS
+import numpy as np
+import unittest
+
+from atomistics.calculators import evaluate_with_ase
+from atomistics.workflows import optimize_positions_and_volume, EnergyVolumeCurveWorkflow
+
+
+try:
+    from mace.calculators import MACECalculator
+
+    skip_mace_test = False
+except ImportError:
+    skip_mace_test = True
+
+
+@unittest.skipIf(
+    skip_mace_test, "mace is not installed, so the mace tests are skipped."
+)
+class TestEvCurve(unittest.TestCase):
+    def test_calc_evcurve(self):
+        structure = bulk("Al", cubic=True)
+        ase_calculator = MACECalculator(
+            model_paths=['model_swa.model'],
+            device='cpu',
+            default_dtype="float32"
+        )
+        task_dict = optimize_positions_and_volume(structure=structure)
+        result_dict = evaluate_with_ase(
+            task_dict=task_dict,
+            ase_calculator=ase_calculator,
+            ase_optimizer=LBFGS,
+            ase_optimizer_kwargs={"fmax": 0.001}
+        )
+        workflow = EnergyVolumeCurveWorkflow(
+            structure=result_dict["structure_with_optimized_positions_and_volume"],
+            num_points=11,
+            fit_type='polynomial',
+            fit_order=3,
+            vol_range=0.05,
+            axes=('x', 'y', 'z'),
+            strains=None,
+        )
+        task_dict = workflow.generate_structures()
+        result_dict = evaluate_with_ase(
+            task_dict=task_dict,
+            ase_calculator=ase_calculator,
+        )
+        fit_dict = workflow.analyse_structures(output_dict=result_dict)
+        thermal_properties_dict = workflow.get_thermal_properties(
+            temperatures=[100, 1000],
+            output_keys=["temperatures", "volumes"]
+        )
+        temperatures_ev, volumes_ev = thermal_properties_dict["temperatures"], thermal_properties_dict["volumes"]
+        print(fit_dict, thermal_properties_dict)
+        self.assertTrue(np.isclose(fit_dict['volume_eq'], 66.56048874824006, atol=1e-04))
+        self.assertTrue(np.isclose(fit_dict['bulkmodul_eq'], 50.96266448851179, atol=1e-02))
+        self.assertTrue(np.isclose(fit_dict['b_prime_eq'], 4.674534962000779, atol=1e-02))
+        self.assertEqual(len(temperatures_ev), 2)
+        self.assertEqual(len(volumes_ev), 2)
+        self.assertTrue(volumes_ev[0] < volumes_ev[-1])