mat3ra-esse 2025.4.3.post0__tar.gz → 2025.4.15.post0__tar.gz

{mat3ra_esse-2025.4.3.post0 → mat3ra_esse-2025.4.15.post0}/.github/workflows/cicd.yml

@@ -41,12 +41,8 @@ jobs:
           - 3.9.x
           - 3.10.x
           - 3.11.x
-          # Re-enable after fixing the below:
-          # AttributeError: module 'pkgutil' has no attribute 'ImpImporter'. Did you mean: 'zipimporter'?
-          # https://stackoverflow.com/questions/77364550/attributeerror-module-pkgutil-has-no-attribute-impimporter-did-you-mean
-          # The python env in `actions` has to have an updated pip version
-          # - 3.12.x
-          # - 3.13.x
+          - 3.12.x
+          - 3.13.x
 
     steps:
       - name: Checkout this repository

{mat3ra_esse-2025.4.3.post0 → mat3ra_esse-2025.4.15.post0}/.gitignore

@@ -4,7 +4,7 @@
 Vagrantfile
 htmlcov_*
 coverage_*.xml
-.venv*/
+.venv/
 .coverage
 
 *.gem

{mat3ra_esse-2025.4.3.post0 → mat3ra_esse-2025.4.15.post0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mat3ra-esse
-Version: 2025.4.3.post0
+Version: 2025.4.15.post0
 Summary: Excellent Source of Schemas and Examples.
 Author-email: "Exabyte Inc." <info@mat3ra.com>
 License: # LICENSE
@@ -29,7 +29,8 @@ License-File: LICENSE.md
 Requires-Dist: exabyte-json-include>=2023.12.23.post0
 Requires-Dist: jsonschema>=2.6.0
 Provides-Extra: dev
-Requires-Dist: datamodel-code-generator>=0.25.5; extra == "dev"
+Requires-Dist: datamodel-code-generator==0.28.5; extra == "dev"
+Requires-Dist: pre-commit>=4.1.0; extra == "dev"
 Provides-Extra: tests
 Requires-Dist: coverage[toml]>=5.3; extra == "tests"
 Requires-Dist: parameterized>=0.9.0; extra == "tests"

{mat3ra_esse-2025.4.3.post0 → mat3ra_esse-2025.4.15.post0}/example/core/reusable/band_gap.json

@@ -11,6 +11,6 @@
     ],
     "name": "band_gap",
     "type": "direct",
-    "units": "rydberg",
+    "units": "Ry",
     "value": 0.0947
 }

{mat3ra_esse-2025.4.3.post0 → mat3ra_esse-2025.4.15.post0}/example/methods_directory/physical/psp/file.json

@@ -44,6 +44,25 @@
         "name": "pseudopotential",
         "source": "dojo-oncv",
         "type": "nc",
-        "version": "0.4"
+        "version": "0.4",
+        "cutoffs": {
+            "wavefunction": [
+                {
+                    "accuracy_level": "standard",
+                    "value": 42.0,
+                    "unit": "Ry"
+                },
+                {
+                    "accuracy_level": "high",
+                    "value": 50.0,
+                    "unit": "Ry"
+                },
+                {
+                    "accuracy_level": "low",
+                    "value": 38.0,
+                    "unit": "Ry"
+                }
+            ]
+      }
     }
 }

{mat3ra_esse-2025.4.3.post0 → mat3ra_esse-2025.4.15.post0}/example/properties_directory/non-scalar/band_gaps.json

@@ -13,12 +13,12 @@
                 0
             ],
             "type": "direct",
-            "units": "rydberg",
+            "units": "Ry",
             "value": 0.0947
         },
         {
             "type": "indirect",
-            "units": "rydberg",
+            "units": "Ry",
             "value": 0.0
         }
     ]

{mat3ra_esse-2025.4.3.post0 → mat3ra_esse-2025.4.15.post0}/example/properties_directory/workflow/convergence/electronic.json

@@ -11,5 +11,5 @@
         ]
     ],
     "tolerance": 0.001,
-    "units": "rydberg"
+    "units": "Ry"
 }