Added mdengine test

tests/gromacs/test_mdengine.py

@@ -0,0 +1,54 @@
+# This file is part of asyncmd.
+#
+# asyncmd is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# asyncmd is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with asyncmd. If not, see <https://www.gnu.org/licenses/>.
+
+import os
+
+import pytest
+
+from asyncmd.gromacs.mdconfig import MDP
+from asyncmd.gromacs.mdengine import GmxEngine
+
+
+@pytest.mark.asyncio
+async def test_prepare_simulation():
+    mdconfig = MDP("tests/test_data/gromacs/empty.mdp")
+    gro = "examples/resources/gromacs/capped_alanine_dipeptide/conf.gro"
+    top = "examples/resources/gromacs/capped_alanine_dipeptide/topol_amber99sbildn.top"
+    cpt = "examples/resources/gromacs/capped_alanine_dipeptide/test.cpt"
+
+    assert os.path.isfile(cpt)
+
+    mdconfig._config = {
+        "nstxout-compressed": 100,
+        "simulation-part": 2,
+    }
+
+    workdir = os.path.dirname(gro)
+    mdp = os.path.join(workdir, "test.mdp")
+    mdout_mdp = os.path.join(workdir, "test_mdout.mdp")
+    tpr = os.path.join(workdir, "test.tpr")
+
+    engine = GmxEngine(mdconfig=mdconfig, gro_file=gro, top_file=top)
+
+    await engine.prepare(None, workdir, "test")
+
+    assert os.path.isfile(mdp)
+    os.remove(mdp)
+
+    assert os.path.isfile(mdout_mdp)
+    os.remove(mdout_mdp)
+
+    assert os.path.isfile(tpr)
+    os.remove(tpr)