flynt atomate (auto f-string conversion just to trigger CI run with latest pmg fixes)

janosh · janosh · commit f12cc42a6cee · 2022-01-21T19:24:58.000Z
diff --git a/atomate/lammps/firetasks/run_calc.py b/atomate/lammps/firetasks/run_calc.py
@@ -95,7 +95,7 @@ def run_task(self, fw_spec):
             output_file=self.get("output_file", "packed_mol.xyz"),
             bin=self["packmol_cmd"],
         )
-        logger.info("Running {}".format(self["packmol_cmd"]))
+        logger.info(f"Running {self['packmol_cmd']}")
         packed_mol = pmr.run(site_property=self.get("site_property", None))
         logger.info("Packmol finished running.")
         return FWAction(mod_spec=[{"_set": {"packed_mol": packed_mol}}])
diff --git a/atomate/qchem/workflows/base/FF_and_critic.py b/atomate/qchem/workflows/base/FF_and_critic.py
@@ -62,9 +62,7 @@ def get_wf_FFopt_and_critic(
     # FFopt
     fw1 = FrequencyFlatteningOptimizeFW(
         molecule=molecule,
-        name="{}:{}".format(
-            molecule.composition.alphabetical_formula, "FFopt_" + suffix
-        ),
+        name=f"{molecule.composition.alphabetical_formula}:{'FFopt_' + suffix}",
         qchem_cmd=">>qchem_cmd<<",
         max_cores=">>max_cores<<",
         qchem_input_params=qchem_input_params,
@@ -74,7 +72,7 @@ def get_wf_FFopt_and_critic(
 
     # Critic
     fw2 = CubeAndCritic2FW(
-        name="{}:{}".format(molecule.composition.alphabetical_formula, "CC2_" + suffix),
+        name=f"{molecule.composition.alphabetical_formula}:{'CC2_' + suffix}",
         qchem_cmd=">>qchem_cmd<<",
         max_cores=">>max_cores<<",
         qchem_input_params=qchem_input_params,
@@ -83,8 +81,6 @@ def get_wf_FFopt_and_critic(
     )
     fws = [fw1, fw2]
 
-    wfname = "{}:{}".format(
-        molecule.composition.alphabetical_formula, "FFopt_CC2_WF_" + suffix
-    )
+    wfname = f"{molecule.composition.alphabetical_formula}:{'FFopt_CC2_WF_' + suffix}"
 
     return Workflow(fws, name=wfname, **kwargs)
diff --git a/atomate/utils/database.py b/atomate/utils/database.py
@@ -145,21 +145,17 @@ def insert(self, d, update_duplicates=True):
                         {"$inc": {"c": 1}},
                         return_document=ReturnDocument.AFTER,
                     )["c"]
-                logger.info(
-                    "Inserting {} with taskid = {}".format(d["dir_name"], d["task_id"])
-                )
+                logger.info(f"Inserting {d['dir_name']} with taskid = {d['task_id']}")
             elif update_duplicates:
                 d["task_id"] = result["task_id"]
-                logger.info(
-                    "Updating {} with taskid = {}".format(d["dir_name"], d["task_id"])
-                )
+                logger.info(f"Updating {d['dir_name']} with taskid = {d['task_id']}")
             d = jsanitize(d, allow_bson=True)
             self.collection.update_one(
                 {"dir_name": d["dir_name"]}, {"$set": d}, upsert=True
             )
             return d["task_id"]
         else:
-            logger.info("Skipping duplicate {}".format(d["dir_name"]))
+            logger.info(f"Skipping duplicate {d['dir_name']}")
             return None
 
     @abstractmethod
diff --git a/atomate/utils/utils.py b/atomate/utils/utils.py
@@ -273,7 +273,7 @@ def process_params(d):
         fws.append(cls_(structure=structure, **params))
 
     wfname = (
-        "{}:{}".format(structure.composition.reduced_formula, wfspec["name"])
+        f"{structure.composition.reduced_formula}:{wfspec['name']}"
         if wfspec.get("name")
         else structure.composition.reduced_formula
     )
diff --git a/atomate/vasp/builders/fix_tasks.py b/atomate/vasp/builders/fix_tasks.py
@@ -22,7 +22,7 @@ def run(self):
         for t in self._tasks.find(
             {"output.spacegroup.number": {"$type": 2}}, {"task_id": 1, "output": 1}
         ):
-            logger.info("Fixing string spacegroup, tid: {}".format(t["task_id"]))
+            logger.info(f"Fixing string spacegroup, tid: {t['task_id']}")
             sg = int(t["output"]["spacegroup"]["number"])
             self._tasks.update_one(
                 {"task_id": t["task_id"]}, {"$set": {"output.spacegroup.number": sg}}
@@ -33,7 +33,7 @@ def run(self):
             {"tags": {"$exists": True}, "tags.0": {"$exists": False}},
             {"task_id": 1, "tags": 1},
         ):
-            logger.info("Fixing tag (converting to list), tid: {}".format(t["task_id"]))
+            logger.info(f"Fixing tag (converting to list), tid: {t['task_id']}")
             self._tasks.update_one(
                 {"task_id": t["task_id"]}, {"$set": {"tags": [t["tags"]]}}
             )
@@ -71,7 +71,7 @@ def run(self):
             },
             {"task_id": 1},
         ):
-            logger.info("Removing delta_volume_percent, tid: {}".format(t["task_id"]))
+            logger.info(f"Removing delta_volume_percent, tid: {t['task_id']}")
             self._tasks.update_one(
                 {"task_id": t["task_id"]},
                 {"$unset": {"analysis.delta_volume_percent": 1}},
diff --git a/atomate/vasp/builders/materials_descriptor.py b/atomate/vasp/builders/materials_descriptor.py
@@ -35,7 +35,7 @@ def run(self):
 
         pbar = tqdm(mats)
         for m in pbar:
-            pbar.set_description("Processing materials_id: {}".format(m["material_id"]))
+            pbar.set_description(f"Processing materials_id: {m['material_id']}")
             struct = Structure.from_dict(m["structure"])
             d = {"descriptors": {}}
             d["descriptors"]["dimensionality"] = get_dimensionality(struct)
diff --git a/atomate/vasp/builders/tags.py b/atomate/vasp/builders/tags.py
@@ -49,7 +49,7 @@ def run(self):
         pbar = tqdm(tasks)
         for t in pbar:
             try:
-                pbar.set_description("Processing task_id: {}".format(t["task_id"]))
+                pbar.set_description(f"Processing task_id: {t['task_id']}")
 
                 # get the corresponding materials id
                 m = self._materials.find_one(
@@ -85,7 +85,7 @@ def run(self):
 
                 logger.exception("<---")
                 logger.exception(
-                    "There was an error processing task_id: {}".format(t["task_id"])
+                    f"There was an error processing task_id: {t['task_id']}"
                 )
                 logger.exception(traceback.format_exc())
                 logger.exception("--->")
diff --git a/atomate/vasp/builders/tasks_materials.py b/atomate/vasp/builders/tasks_materials.py
@@ -314,15 +314,9 @@ def _update_material(self, m_id, taskdoc):
                         # figure out where the property data lives in the materials doc and
                         # in the task doc
                         materials_key = (
-                            "{}.{}".format(x["materials_key"], p)
-                            if x.get("materials_key")
-                            else p
-                        )
-                        tasks_key = (
-                            "{}.{}".format(x["tasks_key"], p)
-                            if x.get("tasks_key")
-                            else p
+                            f"{x['materials_key']}.{p}" if x.get("materials_key") else p
                         )
+                        tasks_key = f"{x['tasks_key']}.{p}" if x.get("tasks_key") else p
 
                         # insert property data AND metadata about this task
                         self._materials.update_one(
diff --git a/atomate/vasp/database.py b/atomate/vasp/database.py
@@ -337,9 +337,7 @@ def get_band_structure(self, task_id):
         elif obj_dict["@class"] == "BandStructureSymmLine":
             return BandStructureSymmLine.from_dict(obj_dict)
         else:
-            raise ValueError(
-                "Unknown class for band structure! {}".format(obj_dict["@class"])
-            )
+            raise ValueError(f"Unknown class for band structure! {obj_dict['@class']}")
 
     def get_dos(self, task_id):
         """
diff --git a/atomate/vasp/drones.py b/atomate/vasp/drones.py
@@ -560,9 +560,7 @@ def process_vasprun(self, dir_name, taskname, filename):
                         d[file] = data.as_dict()
                     except Exception:
                         raise ValueError(
-                            "Failed to parse {} at {}.".format(
-                                file, d["output_file_paths"][file]
-                            )
+                            f"Failed to parse {file} at {d['output_file_paths'][file]}."
                         )
 
         # parse force constants
diff --git a/atomate/vasp/firetasks/parse_outputs.py b/atomate/vasp/firetasks/parse_outputs.py
@@ -161,8 +161,7 @@ def run_task(self, fw_spec):
                 )
             else:
                 raise RuntimeError(
-                    "Unknown option for defuse_unsuccessful: "
-                    "{}".format(defuse_unsuccessful)
+                    f"Unknown option for defuse_unsuccessful: {defuse_unsuccessful}"
                 )
 
         task_fields_to_push = self.get("task_fields_to_push", None)
diff --git a/atomate/vasp/fireworks/approx_neb.py b/atomate/vasp/fireworks/approx_neb.py
@@ -73,7 +73,7 @@ def __init__(
         """
         # set additional_fields to be added to task doc by VaspToDb
         # initiates the information stored in the tasks collection to aid record keeping
-        fw_name = "{} {}".format(structure.composition.reduced_formula, "host")
+        fw_name = f"{structure.composition.reduced_formula} host"
         fw_spec = {"tags": ["approx_neb", approx_neb_wf_uuid, "host", "relaxation"]}
         task_doc_additional_fields = {
             "approx_neb": {
diff --git a/atomate/vasp/fireworks/core.py b/atomate/vasp/fireworks/core.py
@@ -471,7 +471,7 @@ def __init__(
             db_file (str): Path to file specifying db credentials.
             **kwargs: Other kwargs that are passed to Firework.__init__.
         """
-        name = name if name else "{} {}".format("hse", mode)
+        name = name if name else f"hse {mode}"
 
         fw_name = "{}-{}".format(
             structure.composition.reduced_formula if structure else "unknown", name
diff --git a/atomate/vasp/workflows/base/bulk_modulus.py b/atomate/vasp/workflows/base/bulk_modulus.py
@@ -84,6 +84,6 @@ def get_wf_bulk_modulus(
     wf_bulk_modulus.append_wf(wf_analysis, wf_bulk_modulus.leaf_fw_ids)
 
     formula = structure.composition.reduced_formula
-    wf_bulk_modulus.name = "{}:{}".format(formula, "Bulk modulus")
+    wf_bulk_modulus.name = f"{formula}:Bulk modulus"
 
     return wf_bulk_modulus
diff --git a/atomate/vasp/workflows/base/elastic.py b/atomate/vasp/workflows/base/elastic.py
@@ -145,9 +145,7 @@ def get_wf_elastic_constant(
             Workflow.from_Firework(fw_analysis), wf_elastic.leaf_fw_ids
         )
 
-    wf_elastic.name = "{}:{}".format(
-        structure.composition.reduced_formula, "elastic constants"
-    )
+    wf_elastic.name = f"{structure.composition.reduced_formula}:elastic constants"
 
     return wf_elastic
 
diff --git a/atomate/vasp/workflows/base/gibbs.py b/atomate/vasp/workflows/base/gibbs.py
@@ -125,8 +125,6 @@ def get_wf_gibbs_free_energy(
 
     wf_gibbs.append_wf(Workflow.from_Firework(fw_analysis), wf_gibbs.leaf_fw_ids)
 
-    wf_gibbs.name = "{}:{}".format(
-        structure.composition.reduced_formula, "gibbs free energy"
-    )
+    wf_gibbs.name = f"{structure.composition.reduced_formula}:gibbs free energy"
 
     return wf_gibbs
diff --git a/atomate/vasp/workflows/base/raman.py b/atomate/vasp/workflows/base/raman.py
@@ -88,9 +88,9 @@ def get_wf_raman_spectra(
     fw_analysis = Firework(
         RamanTensorToDb(db_file=db_file),
         parents=fws[:],
-        name="{}-{}".format(structure.composition.reduced_formula, "raman analysis"),
+        name=f"{structure.composition.reduced_formula}-raman analysis",
     )
     fws.append(fw_analysis)
 
-    wfname = "{}:{}".format(structure.composition.reduced_formula, "raman spectra")
+    wfname = f"{structure.composition.reduced_formula}:raman spectra"
     return Workflow(fws, name=wfname)
diff --git a/atomate/vasp/workflows/base/thermal_expansion.py b/atomate/vasp/workflows/base/thermal_expansion.py
@@ -105,8 +105,6 @@ def get_wf_thermal_expansion(
 
     wf_alpha.append_wf(Workflow.from_Firework(fw_analysis), wf_alpha.leaf_fw_ids)
 
-    wf_alpha.name = "{}:{}".format(
-        structure.composition.reduced_formula, "thermal expansion"
-    )
+    wf_alpha.name = f"{structure.composition.reduced_formula}:thermal expansion"
 
     return wf_alpha

Original file line number	Diff line number	Diff line change
`@@ -95,7 +95,7 @@ def run_task(self, fw_spec):`
`95`	`95`	`output_file=self.get("output_file", "packed_mol.xyz"),`
`96`	`96`	`bin=self["packmol_cmd"],`
`97`	`97`	`)`
`98`		`- logger.info("Running {}".format(self["packmol_cmd"]))`
	`98`	`+ logger.info(f"Running {self['packmol_cmd']}")`
`99`	`99`	`packed_mol = pmr.run(site_property=self.get("site_property", None))`
`100`	`100`	`logger.info("Packmol finished running.")`
`101`	`101`	`return FWAction(mod_spec=[{"_set": {"packed_mol": packed_mol}}])`
Original file line number	Diff line number	Diff line change
`@@ -273,7 +273,7 @@ def process_params(d):`
`273`	`273`	`fws.append(cls_(structure=structure, **params))`
`274`	`274`
`275`	`275`	`wfname = (`
`276`		`- "{}:{}".format(structure.composition.reduced_formula, wfspec["name"])`
	`276`	`+ f"{structure.composition.reduced_formula}:{wfspec['name']}"`
`277`	`277`	`if wfspec.get("name")`
`278`	`278`	`else structure.composition.reduced_formula`
`279`	`279`	`)`