Append name relax (#1150)

* fix gruneisen tutorial

* run precommit

* append name

* fix linting

* fix mdanalysis version

* fix mdanalysis version

Author: JaGeo

pyproject.toml

@@ -119,11 +119,11 @@ strict = [
     "typing-extensions==4.12.2",
 ]
 strict-openff = [
-    "mdanalysis==2.9.0",
     "monty==2025.3.3",
     "openmm-mdanalysis-reporter==0.1.0",
     "openmm==8.1.1",
     "pymatgen==2024.11.13",
+    "mdanalysis==2.7.0"
 ]
 strict-forcefields = [
     "calorine==3.0",

src/atomate2/vasp/flows/core.py

@@ -66,13 +66,13 @@ def make(self, structure: Structure, prev_dir: str | Path | None = None) -> Flow
         if self.relax_maker1:
             # Run a pre-relaxation
             relax1 = self.relax_maker1.make(structure, prev_dir=prev_dir)
-            relax1.name += " 1"
+            relax1.append_name(" 1")
             jobs += [relax1]
             structure = relax1.output.structure
             prev_dir = relax1.output.dir_name
 
         relax2 = self.relax_maker2.make(structure, prev_dir=prev_dir)
-        relax2.name += " 2"
+        relax2.append_name(" 2")
         jobs += [relax2]
 
         return Flow(jobs, output=relax2.output, name=self.name)

tutorials/qha_workflow.ipynb

@@ -174,6 +174,35 @@
     "    )\n",
     ")\n",
     "\n",
+    "phonon_bulk_relax_maker_isif4 = DoubleRelaxMaker.from_relax_maker(\n",
+    "    TightRelaxMaker(\n",
+    "        run_vasp_kwargs={\"handlers\": ()},\n",
+    "        input_set_generator=TightRelaxSetGenerator(\n",
+    "            user_incar_settings={\n",
+    "                \"GGA\": \"PE\",\n",
+    "                \"ISPIN\": 1,\n",
+    "                \"KSPACING\": 0.1,\n",
+    "                \"ALGO\": \"Normal\",\n",
+    "                \"LAECHG\": False,\n",
+    "                \"ISMEAR\": 0,\n",
+    "                \"ENCUT\": 700,\n",
+    "                \"IBRION\": 1,\n",
+    "                \"ISYM\": 0,\n",
+    "                \"SIGMA\": 0.05,\n",
+    "                \"LCHARG\": False,\n",
+    "                \"LWAVE\": False,\n",
+    "                \"LVTOT\": False,\n",
+    "                \"LORBIT\": None,\n",
+    "                \"LOPTICS\": False,\n",
+    "                \"LREAL\": False,\n",
+    "                \"ISIF\": 4,\n",
+    "                \"NPAR\": 4,\n",
+    "            }\n",
+    "        ),\n",
+    "    )\n",
+    ")\n",
+    "\n",
+    "\n",
     "phonon_displacement_maker = PhononDisplacementMaker(\n",
     "    run_vasp_kwargs={\"handlers\": ()},\n",
     "    input_set_generator=StaticSetGenerator(\n",
@@ -204,34 +233,6 @@
     ")\n",
     "\n",
     "\n",
-    "phonon_bulk_relax_maker_isif4 = DoubleRelaxMaker.from_relax_maker(\n",
-    "    TightRelaxMaker(\n",
-    "        run_vasp_kwargs={\"handlers\": ()},\n",
-    "        input_set_generator=TightRelaxSetGenerator(\n",
-    "            user_incar_settings={\n",
-    "                \"GGA\": \"PE\",\n",
-    "                \"ISPIN\": 1,\n",
-    "                \"KSPACING\": 0.1,\n",
-    "                \"ALGO\": \"Normal\",\n",
-    "                \"LAECHG\": False,\n",
-    "                \"ISMEAR\": 0,\n",
-    "                \"ENCUT\": 700,\n",
-    "                \"IBRION\": 1,\n",
-    "                \"ISYM\": 0,\n",
-    "                \"SIGMA\": 0.05,\n",
-    "                \"LCHARG\": False,\n",
-    "                \"LWAVE\": False,\n",
-    "                \"LVTOT\": False,\n",
-    "                \"LORBIT\": None,\n",
-    "                \"LOPTICS\": False,\n",
-    "                \"LREAL\": False,\n",
-    "                \"ISIF\": 4,\n",
-    "                \"NPAR\": 4,\n",
-    "            }\n",
-    "        ),\n",
-    "    )\n",
-    ")\n",
-    "\n",
     "phonon_displacement_maker.name = \"dft phonon static\""
    ]
   },