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materialsproject · Jul 28, 2023 · 0c675bd · 0c675bd
1 parent 29fab75
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Showing 2 changed files with 19 additions and 2 deletions.
diff --git a/src/atomate2/forcefields/jobs.py b/src/atomate2/forcefields/jobs.py
@@ -60,6 +60,14 @@ class ForceFieldRelaxMaker(Maker):
 
     @job(output_schema=ForceFieldTaskDocument)
     def make(self, structure: Structure):
+        """
+        Perform a relaxation of a structure using a forcefield.
+
+        Parameters
+        ----------
+        structure: .Structure
+             pymatgen structure.
+        """
         if self.steps < 0:
             logger.warning(
                 "WARNING: A negative number of steps is not possible. "
@@ -103,6 +111,15 @@ class ForceFieldStaticMaker(ForceFieldRelaxMaker):
 
     @job(output_schema=ForceFieldTaskDocument)
     def make(self, structure: Structure):
+        """
+        Perform a static evaluation of energies, forces, stresses
+        using a forcefield.
+
+        Parameters
+        ----------
+        structure: .Structure
+            pymatgen structure.
+        """
         if self.steps < 0:
             logger.warning(
                 "WARNING: A negative number of steps is not possible. "

diff --git a/src/atomate2/forcefields/utils.py b/src/atomate2/forcefields/utils.py
@@ -1,4 +1,5 @@
 """Utils for using a force field (aka an interatomic potential).
+
 The following code has been taken and modified from
 https://github.com/materialsvirtuallab/m3gnet
 The code has been released under BSD 3-Clause License
@@ -44,8 +45,7 @@
 
 class TrajectoryObserver:
     """
-    Trajectory observer is a hook in the relaxation process that saves the
-    intermediate structures.
+    Trajectory observer is a hook in the relaxation process that saves the intermediate structures.
     """
 
     def __init__(self, atoms: Atoms):