Merge branch 'master' into dependabot/pip/torch-1.12.0

.pre-commit-config.yaml

@@ -21,13 +21,13 @@ repos:
           - --ignore-init-module-imports
 
   - repo: https://github.com/asottile/pyupgrade
-    rev: v2.32.0
+    rev: v2.37.3
     hooks:
       - id: pyupgrade
         args: [--py38-plus]
 
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.2.0
+    rev: v4.3.0
     hooks:
       - id: check-yaml
         exclude: pymatgen/analysis/vesta_cutoffs.yaml
@@ -41,16 +41,16 @@ repos:
         args: ["--profile", "black"]
 
   - repo: https://github.com/psf/black
-    rev: 22.3.0
+    rev: 22.6.0
     hooks:
       - id: black
 
   - repo: https://github.com/PyCQA/flake8
-    rev: 4.0.1
+    rev: 5.0.2
     hooks:
       - id: flake8
 
   - repo: https://github.com/pre-commit/mirrors-mypy
-    rev: v0.950
+    rev: v0.971
     hooks:
       - id: mypy

maml/apps/pes/_mtp.py

@@ -114,7 +114,7 @@ def _line_up(self, structure, energy, forces, virial_stress):
                 format_str = "{:>12s}{:>12s}{:>12s}{:>12s}{:>12s}{:>12s}"
                 lines.append(format_str.format("Stress:  xx", "yy", "zz", "yz", "xz", "xy"))
             format_float = "{:>12f}{:>12f}{:>12f}{:>12f}{:>12f}{:>12f}"
-            lines.append(format_float.format(*np.array(virial_stress) / 1.228445))
+            lines.append(format_float.format(*np.array(virial_stress)))
 
         lines.append("END_CFG")
 

requirements-optional.txt

@@ -1,4 +1,4 @@
 cvxpy==1.2.1
 tftb==0.1.3
-megnet==1.3.0
-matminer==0.7.6
+megnet==1.3.1
+matminer==0.7.8

requirements.txt

@@ -1,6 +1,6 @@
-pymatgen==2022.5.18
-scikit-learn==1.1.0
-h5py==3.6.0
+pymatgen==2022.5.26
+scikit-learn==1.1.1
+h5py==3.7.0
 joblib==1.1.0
 tqdm==4.64.0
-pymongo==4.1.1
+pymongo==4.2.0