Add tests for siesta

.ci_support/environment-siesta.yml

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+channels:
+- conda-forge
+dependencies:
+- siesta =4.1.5

.github/workflows/unittests_siesta.yml

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+name: Siesta Unittest Linux 3.11
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+    branches: [ main ]
+
+env:
+  GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+  CODACY_PROJECT_TOKEN: ${{ secrets.CODACY_PROJECT_TOKEN }}
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v2
+    - name: Merge Notebook environment
+      run: |
+        python .ci_support/condamerge.py --base .ci_support/environment.yml --add .ci_support/environment-siesta.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
+        use-mamba: true
+    - name: Update environment
+      run: mamba env update -n my-env -f environment.yml
+    - name: Setup
+      shell: bash -l {0}
+      run: |
+        pip install --no-deps .
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 30
+      run: python -m unittest tests/test_evcurve_siesta.py

tests/test_evcurve_siesta.py

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+import os
+import shutil
+
+from ase.build import bulk
+from ase.calculators.siesta import Siesta
+from ase.units import Ry
+import unittest
+
+from atomistics.calculators.ase import evaluate_with_ase
+from atomistics.workflows.evcurve.workflow import EnergyVolumeCurveWorkflow
+
+
+siesta_command = "siesta"
+if shutil.which(siesta_command) is not None:
+    skip_siesta_test = False
+else:
+    skip_siesta_test = True
+
+
+def validate_fitdict(fit_dict):
+    lst = [
+        fit_dict['b_prime_eq'] > 3.0,
+        fit_dict['b_prime_eq'] < 9.0,
+        fit_dict['bulkmodul_eq'] > 52,
+        fit_dict['bulkmodul_eq'] < 60,
+        fit_dict['energy_eq'] > -2148.2,
+        fit_dict['energy_eq'] < -2148.1,
+        fit_dict['volume_eq'] > 70,
+        fit_dict['volume_eq'] < 71,
+    ]
+    if not all(lst):
+        print(fit_dict)
+    return lst
+
+
+@unittest.skipIf(
+    skip_siesta_test, "siesta is not installed, so the siesta tests are skipped."
+)
+class TestEvCurve(unittest.TestCase):
+    def test_calc_evcurve(self):
+        calculator = EnergyVolumeCurveWorkflow(
+            structure=bulk("Al", a=4.15, cubic=True),
+            num_points=11,
+            fit_type='polynomial',
+            fit_order=3,
+            vol_range=0.05,
+            axes=['x', 'y', 'z'],
+            strains=None,
+        )
+        structure_dict = calculator.generate_structures()
+        result_dict = evaluate_with_ase(
+            task_dict=structure_dict,
+            ase_calculator=Siesta(
+                label="siesta",
+                xc="PBE",
+                mesh_cutoff=200 * Ry,
+                energy_shift=0.01 * Ry,
+                basis_set="DZ",
+                kpts=(5, 5, 5),
+                fdf_arguments={"DM.MixingWeight": 0.1, "MaxSCFIterations": 100},
+                pseudo_path=os.path.abspath("static/siesta"),
+                pseudo_qualifier="",
+            )
+        )
+        fit_dict = calculator.analyse_structures(output_dict=result_dict)
+        self.assertTrue(all(validate_fitdict(fit_dict=fit_dict)))