🧪 TESTS: Update CI to python 3.7,3.8,3.9 (aiidaplugins#24)

and also for different lammps versions

.github/workflows/tests.yml

@@ -17,7 +17,7 @@ jobs:
     - name: Set up Python
       uses: actions/setup-python@v1
       with:
-        python-version: 3.7
+        python-version: 3.8
     - uses: pre-commit/[email protected]
 
   tests:
@@ -27,17 +27,21 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: [3.6, 3.7]
-        # TODO 3.8 is not compatible with lammps==2019.06.05,
-        # but the 2020 version changes the test results (1 more trajectory step)
-        os: [ubuntu-latest]
-        backend: ['django']
         include:
         - python-version: 3.7
-          os: ubuntu-latest
+          lammps-version: "2019.06.05"
+          backend: django
+        - python-version: 3.7
+          lammps-version: "2019.06.05"
           backend: sqlalchemy
+        - python-version: 3.8
+          lammps-version: "2020.12.24"
+          backend: django
+        - python-version: 3.9
+          lammps-version: "2020.12.24"
+          backend: django
 
-    runs-on: ${{ matrix.os }}
+    runs-on: ubuntu-latest
 
     services:
       postgres:
@@ -69,7 +73,7 @@ jobs:
         conda-channels: conda-forge
 
     - name: install lammps
-      run: conda install -y lammps==2019.06.05
+      run: conda install -y lammps==${{ matrix.lammps-version }}
 
     - name: Upgrade pip
       run: |
@@ -89,7 +93,7 @@ jobs:
       if: matrix.os == 'ubuntu-latest' && matrix.python-version == 3.7
       uses: codecov/codecov-action@v1
       with:
-        name: pytests-py3.7
+        name: pytests-lammps
         flags: pytests
         file: ./coverage.xml
         fail_ci_if_error: true
@@ -102,10 +106,10 @@ jobs:
     steps:
     - name: Checkout source
       uses: actions/checkout@v2
-    - name: Set up Python 3.7
+    - name: Set up Python
       uses: actions/setup-python@v1
       with:
-        python-version: 3.7
+        python-version: 3.8
     - name: Build package
       run: |
         pip install wheel

aiida_lammps/tests/test_calculations.py

@@ -354,8 +354,10 @@ def test_md_process(db_test_app, get_potential_data, potential_type, data_regres
     code = db_test_app.get_or_create_code(calc_plugin)
     pot_data = get_potential_data(potential_type)
     potential = DataFactory("lammps.potential")(type=pot_data.type, data=pot_data.data)
+    version = get_lammps_version(code)
+    version_year = version[-4:]
     parameters = get_calc_parameters(
-        get_lammps_version(code), calc_plugin, potential.default_units, potential_type
+        version, calc_plugin, potential.default_units, potential_type
     )
     builder = code.get_builder()
     builder._update(
@@ -386,7 +388,8 @@ def test_md_process(db_test_app, get_potential_data, potential_type, data_regres
             ),
             "system_data": calc_node.outputs.system_data.attributes,
             "trajectory_data": calc_node.outputs.trajectory_data.attributes,
-        }
+        },
+        basename=f"test_md_process-{potential_type}-{version_year}",
     )
 
 

aiida_lammps/tests/test_calculations/test_md_process-eam-2020.yml

@@ -0,0 +1,32 @@
+results:
+  distance_units: Angstroms
+  energy: -8.1
+  energy_units: eV
+  errors: []
+  parser_class: MdParser
+  time_units: picoseconds
+  timestep_picoseconds: 0.001
+  units_style: metal
+system_data:
+  array|etotal:
+  - 101
+  array|step:
+  - 101
+  array|temp:
+  - 101
+  units_style: metal
+trajectory_data:
+  aliases: null
+  compression_method: 8
+  elements:
+  - Fe
+  field_names:
+  - element
+  - x
+  - y
+  - z
+  number_atoms: 2
+  number_steps: 101
+  timestep_filename: timesteps.txt
+  traj_filename: trajectory.zip
+  zip_prefix: step-

aiida_lammps/tests/test_calculations/test_md_process-lennard-jones-2020.yml

@@ -0,0 +1,32 @@
+results:
+  distance_units: Angstroms
+  energy: 0.1
+  energy_units: eV
+  errors: []
+  parser_class: MdParser
+  time_units: picoseconds
+  timestep_picoseconds: 0.001
+  units_style: metal
+system_data:
+  array|etotal:
+  - 101
+  array|step:
+  - 101
+  array|temp:
+  - 101
+  units_style: metal
+trajectory_data:
+  aliases: null
+  compression_method: 8
+  elements:
+  - Ar
+  field_names:
+  - element
+  - x
+  - y
+  - z
+  number_atoms: 2
+  number_steps: 101
+  timestep_filename: timesteps.txt
+  traj_filename: trajectory.zip
+  zip_prefix: step-

aiida_lammps/tests/test_calculations/test_md_process-tersoff-2020.yml

@@ -0,0 +1,33 @@
+results:
+  distance_units: Angstroms
+  energy: -17.8
+  energy_units: eV
+  errors: []
+  parser_class: MdParser
+  time_units: picoseconds
+  timestep_picoseconds: 0.001
+  units_style: metal
+system_data:
+  array|etotal:
+  - 101
+  array|step:
+  - 101
+  array|temp:
+  - 101
+  units_style: metal
+trajectory_data:
+  aliases: null
+  compression_method: 8
+  elements:
+  - Ga
+  - N
+  field_names:
+  - element
+  - x
+  - y
+  - z
+  number_atoms: 4
+  number_steps: 101
+  timestep_filename: timesteps.txt
+  traj_filename: trajectory.zip
+  zip_prefix: step-

conftest.py

@@ -48,7 +48,9 @@ def get_work_directory(config):
 def pytest_report_header(config):
     """Add header information for pytest execution."""
     return [
-        "LAMMPS Executable: {}".format(config.getoption("lammps_exec") or "lammps"),
+        "LAMMPS Executable: {}".format(
+            shutil.which(config.getoption("lammps_exec") or "lammps")
+        ),
         "LAMMPS Work Directory: {}".format(
             config.getoption("lammps_workdir") or "<TEMP>"
         ),

setup.json

@@ -9,9 +9,9 @@
   "classifiers": [
     "Programming Language :: Python",
     "Programming Language :: Python :: 3",
-    "Programming Language :: Python :: 3.6",
     "Programming Language :: Python :: 3.7",
     "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
     "Topic :: Scientific/Engineering :: Chemistry",
     "Topic :: Scientific/Engineering :: Physics",
     "Framework :: AiiDA"

tox.ini

@@ -1,10 +1,10 @@
 [tox]
-envlist = py{36,37,38}
+envlist = py37
 
 [testenv]
 use_develop = true
 
-[testenv:py{36,37,38}]
+[testenv:py{37,38,39}]
 extras = testing
 deps =
     black