emmet-builders 0.83.6rc2__tar.gz → 0.83.7__tar.gz

emmet-builders-0.83.7/MANIFEST.in

@@ -0,0 +1 @@
+include emmet/builders/vasp/mp_potcar_stats.json.gz

{emmet-builders-0.83.6rc2 → emmet-builders-0.83.7}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: emmet-builders
-Version: 0.83.6rc2
+Version: 0.83.7
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet-builders-0.83.6rc2 → emmet-builders-0.83.7}/emmet/builders/vasp/materials.py

@@ -11,7 +11,7 @@ from emmet.builders.settings import EmmetBuildSettings
 from emmet.core.utils import group_structures, jsanitize, undeform_structure
 from emmet.core.vasp.calc_types import TaskType
 from emmet.core.vasp.material import MaterialsDoc
-from emmet.core.vasp.task_valid import TaskDocument
+from emmet.core.tasks import TaskDoc
 
 __author__ = "Shyam Dwaraknath <shyamd@lbl.gov>"
 
@@ -176,7 +176,7 @@ class MaterialsBuilder(Builder):
             invalid_ids = set()
 
         projected_fields = [
-            "last_updated",
+            # "last_updated",
             "completed_at",
             "task_id",
             "formula_pretty",
@@ -190,9 +190,11 @@ class MaterialsBuilder(Builder):
             "input.structure",
             # needed for entry from task_doc
             "output.energy",
+            "calcs_reversed.output.energy",
             "input.is_hubbard",
             "input.hubbards",
-            "input.potcar_spec",
+            "calcs_reversed.input.potcar_spec",
+            "calcs_reversed.output.structure",
             # needed for transform deformation structure back for grouping
             "transformations",
             # misc info for materials doc
@@ -222,7 +224,9 @@ class MaterialsBuilder(Builder):
                 were processed
         """
 
-        tasks = [TaskDocument(**task) for task in items]
+        tasks = [
+            TaskDoc(**task) for task in items
+        ]  # [TaskDoc(**task) for task in items]
         formula = tasks[0].formula_pretty
         task_ids = [task.task_id for task in tasks]
 
@@ -290,8 +294,8 @@ class MaterialsBuilder(Builder):
             self.logger.info("No items to update")
 
     def filter_and_group_tasks(
-        self, tasks: List[TaskDocument], task_transformations: List[Union[Dict, None]]
-    ) -> Iterator[List[TaskDocument]]:
+        self, tasks: List[TaskDoc], task_transformations: List[Union[Dict, None]]
+    ) -> Iterator[List[TaskDoc]]:
         """
         Groups tasks by structure matching
         """

{emmet-builders-0.83.6rc2 → emmet-builders-0.83.7}/emmet/builders/vasp/task_validator.py

@@ -5,8 +5,8 @@ from maggma.core import Store
 
 from emmet.builders.settings import EmmetBuildSettings
 from emmet.builders.utils import get_potcar_stats
+from emmet.core.tasks import TaskDoc
 from emmet.core.vasp.calc_types.enums import CalcType
-from emmet.core.vasp.task_valid import TaskDocument
 from emmet.core.vasp.validation import DeprecationMessage, ValidationDoc
 
 
@@ -39,7 +39,7 @@ class TaskValidator(MapBuilder):
         # Set up potcar cache if appropriate
         if self.settings.VASP_VALIDATE_POTCAR_STATS:
             if not self.potcar_stats:
-                self.potcar_stats = get_potcar_stats()
+                self.potcar_stats = get_potcar_stats(method="stored")
         else:
             self.potcar_stats = None
 
@@ -65,7 +65,7 @@ class TaskValidator(MapBuilder):
         Args:
             item (dict): a (projection of a) task doc
         """
-        task_doc = TaskDocument(**item)
+        task_doc = TaskDoc(**item)
         validation_doc = ValidationDoc.from_task_doc(
             task_doc=task_doc,
             kpts_tolerance=self.settings.VASP_KPTS_TOLERANCE,

{emmet-builders-0.83.6rc2 → emmet-builders-0.83.7}/emmet_builders.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: emmet-builders
-Version: 0.83.6rc2
+Version: 0.83.7
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet-builders-0.83.6rc2 → emmet-builders-0.83.7}/emmet_builders.egg-info/SOURCES.txt

@@ -1,3 +1,4 @@
+MANIFEST.in
 setup.py
 emmet/builders/__init__.py
 emmet/builders/settings.py

{emmet-builders-0.83.6rc2 → emmet-builders-0.83.7}/requirements/ubuntu-latest_py3.10.txt

@@ -10,7 +10,7 @@ aioitertools==0.11.0
     # via maggma
 aiosignal==1.3.1
     # via aiohttp
-annotated-types==0.6.0
+annotated-types==0.7.0
     # via pydantic
 anyio==4.3.0
     # via
@@ -33,9 +33,9 @@ bcrypt==4.1.3
     # via paramiko
 blinker==1.8.2
     # via flask
-boto3==1.34.99
+boto3==1.34.112
     # via maggma
-botocore==1.34.99
+botocore==1.34.112
     # via
     #   boto3
     #   s3transfer
@@ -58,8 +58,6 @@ click==8.1.7
     #   mongogrant
     #   typer
     #   uvicorn
-colorama==0.4.6
-    # via pretty-errors
 contourpy==1.2.1
     # via matplotlib
 cryptography==42.0.7
@@ -84,10 +82,8 @@ emmet-core[all,ml]==0.83.6
 exceptiongroup==1.2.1
     # via anyio
 fastapi==0.111.0
-    # via
-    #   fastapi-cli
-    #   maggma
-fastapi-cli==0.0.2
+    # via maggma
+fastapi-cli==0.0.4
     # via fastapi
 filelock==3.14.0
     # via
@@ -101,7 +97,7 @@ frozenlist==1.4.1
     # via
     #   aiohttp
     #   aiosignal
-fsspec[http]==2024.3.1
+fsspec[http]==2024.5.0
     # via
     #   pytorch-lightning
     #   torch
@@ -157,7 +153,7 @@ lightning-utilities==0.11.2
     # via
     #   pytorch-lightning
     #   torchmetrics
-maggma==0.66.0
+maggma==0.67.0
     # via
     #   emmet-builders (setup.py)
     #   mp-api
@@ -169,13 +165,13 @@ markupsafe==2.1.5
     #   werkzeug
 matcalc==0.0.4
     # via emmet-core
-matgl==1.0.0
+matgl==1.1.1
     # via emmet-core
 matminer==0.9.2
     # via
     #   emmet-builders (setup.py)
     #   robocrys
-matplotlib==3.8.4
+matplotlib==3.9.0
     # via
     #   ase
     #   phonopy
@@ -186,7 +182,7 @@ mongogrant==0.3.3
     # via maggma
 mongomock==4.1.2
     # via maggma
-monty==2024.4.17
+monty==2024.5.15
     # via
     #   emmet-core
     #   maggma
@@ -260,9 +256,9 @@ nvidia-cusparse-cu12==12.1.0.106
     #   torch
 nvidia-ml-py3==7.352.0
     # via chgnet
-nvidia-nccl-cu12==2.20.5
+nvidia-nccl-cu12==2.19.3
     # via torch
-nvidia-nvjitlink-cu12==12.4.127
+nvidia-nvjitlink-cu12==12.5.40
     # via
     #   nvidia-cusolver-cu12
     #   nvidia-cusparse-cu12
@@ -294,8 +290,6 @@ pillow==10.3.0
     # via matplotlib
 plotly==5.22.0
     # via pymatgen
-pretty-errors==1.2.25
-    # via torchmetrics
 psutil==5.9.8
     # via dgl
 pubchempy==1.0.4
@@ -312,6 +306,7 @@ pydantic==2.7.1
     #   emmet-core
     #   fastapi
     #   maggma
+    #   matgl
     #   pydantic-settings
 pydantic-core==2.18.2
     # via pydantic
@@ -338,7 +333,7 @@ pymatgen-analysis-alloys==0.0.6
     # via emmet-core
 pymatgen-analysis-diffusion==2023.8.15
     # via emmet-core
-pymongo==4.7.1
+pymongo==4.7.2
     # via
     #   maggma
     #   matminer
@@ -359,7 +354,7 @@ python-dotenv==1.0.1
     #   uvicorn
 python-multipart==0.0.9
     # via fastapi
-pytorch-lightning==2.2.4
+pytorch-lightning==2.2.5
     # via matgl
 pytz==2024.1
     # via pandas
@@ -375,7 +370,7 @@ referencing==0.35.1
     # via
     #   jsonschema
     #   jsonschema-specifications
-requests==2.31.0
+requests==2.32.2
     # via
     #   dgl
     #   matminer
@@ -400,9 +395,9 @@ ruamel-yaml-clib==0.2.8
     # via ruamel-yaml
 s3transfer==0.10.1
     # via boto3
-scikit-learn==1.4.2
+scikit-learn==1.5.0
     # via matminer
-scipy==1.13.0
+scipy==1.13.1
     # via
     #   ase
     #   dgl
@@ -448,7 +443,7 @@ tenacity==8.3.0
     # via plotly
 threadpoolctl==3.5.0
     # via scikit-learn
-torch==2.3.0
+torch==2.2.1
     # via
     #   chgnet
     #   matgl
@@ -457,7 +452,7 @@ torch==2.3.0
     #   torchmetrics
 torchdata==0.7.1
     # via dgl
-torchmetrics==1.4.0
+torchmetrics==1.4.0.post0
     # via pytorch-lightning
 tqdm==4.66.4
     # via
@@ -466,7 +461,7 @@ tqdm==4.66.4
     #   matminer
     #   pymatgen
     #   pytorch-lightning
-triton==2.3.0
+triton==2.2.0
     # via torch
 typeguard==4.2.1
     # via inflect
@@ -490,7 +485,7 @@ typing-extensions==4.11.0
     #   uvicorn
 tzdata==2024.1
     # via pandas
-ujson==5.9.0
+ujson==5.10.0
     # via fastapi
 uncertainties==3.1.7
     # via pymatgen
@@ -502,7 +497,6 @@ urllib3==2.2.1
 uvicorn[standard]==0.29.0
     # via
     #   fastapi
-    #   fastapi-cli
     #   maggma
 uvloop==0.19.0
     # via uvicorn

{emmet-builders-0.83.6rc2 → emmet-builders-0.83.7}/requirements/ubuntu-latest_py3.10_extras.txt

@@ -10,7 +10,7 @@ aioitertools==0.11.0
     # via maggma
 aiosignal==1.3.1
     # via aiohttp
-annotated-types==0.6.0
+annotated-types==0.7.0
     # via pydantic
 anyio==4.3.0
     # via
@@ -33,9 +33,9 @@ bcrypt==4.1.3
     # via paramiko
 blinker==1.8.2
     # via flask
-boto3==1.34.99
+boto3==1.34.112
     # via maggma
-botocore==1.34.99
+botocore==1.34.112
     # via
     #   boto3
     #   s3transfer
@@ -65,9 +65,7 @@ click==8.1.7
     #   typer
     #   uvicorn
 colorama==0.4.6
-    # via
-    #   griffe
-    #   pretty-errors
+    # via griffe
 contourpy==1.2.1
     # via matplotlib
 coverage[toml]==7.5.1
@@ -100,10 +98,8 @@ exceptiongroup==1.2.1
     #   anyio
     #   pytest
 fastapi==0.111.0
-    # via
-    #   fastapi-cli
-    #   maggma
-fastapi-cli==0.0.2
+    # via maggma
+fastapi-cli==0.0.4
     # via fastapi
 filelock==3.14.0
     # via
@@ -120,7 +116,7 @@ frozenlist==1.4.1
     # via
     #   aiohttp
     #   aiosignal
-fsspec[http]==2024.3.1
+fsspec[http]==2024.5.0
     # via
     #   pytorch-lightning
     #   torch
@@ -128,7 +124,7 @@ future==1.0.0
     # via uncertainties
 ghp-import==2.1.0
     # via mkdocs
-griffe==0.44.0
+griffe==0.45.2
     # via mkdocstrings-python
 h11==0.14.0
     # via
@@ -194,7 +190,7 @@ lightning-utilities==0.11.2
     #   torchmetrics
 livereload==2.6.3
     # via emmet-builders (setup.py)
-maggma==0.66.0
+maggma==0.67.0
     # via
     #   emmet-builders (setup.py)
     #   mp-api
@@ -216,13 +212,13 @@ markupsafe==2.1.5
     #   werkzeug
 matcalc==0.0.4
     # via emmet-core
-matgl==1.0.0
+matgl==1.1.1
     # via emmet-core
 matminer==0.9.2
     # via
     #   emmet-builders (setup.py)
     #   robocrys
-matplotlib==3.8.4
+matplotlib==3.9.0
     # via
     #   ase
     #   phonopy
@@ -264,13 +260,13 @@ mkdocstrings[python]==0.25.1
     # via
     #   emmet-builders (setup.py)
     #   mkdocstrings-python
-mkdocstrings-python==1.10.0
+mkdocstrings-python==1.10.3
     # via mkdocstrings
 mongogrant==0.3.3
     # via maggma
 mongomock==4.1.2
     # via maggma
-monty==2024.4.17
+monty==2024.5.15
     # via
     #   emmet-core
     #   maggma
@@ -354,9 +350,9 @@ nvidia-cusparse-cu12==12.1.0.106
     #   torch
 nvidia-ml-py3==7.352.0
     # via chgnet
-nvidia-nccl-cu12==2.20.5
+nvidia-nccl-cu12==2.19.3
     # via torch
-nvidia-nvjitlink-cu12==12.4.127
+nvidia-nvjitlink-cu12==12.5.40
     # via
     #   nvidia-cusolver-cu12
     #   nvidia-cusparse-cu12
@@ -390,7 +386,7 @@ phonopy==2.23.1
     # via matcalc
 pillow==10.3.0
     # via matplotlib
-platformdirs==4.2.1
+platformdirs==4.2.2
     # via
     #   mkdocs-get-deps
     #   mkdocstrings
@@ -399,10 +395,8 @@ plotly==5.22.0
     # via pymatgen
 pluggy==1.5.0
     # via pytest
-pre-commit==3.7.0
+pre-commit==3.7.1
     # via emmet-builders (setup.py)
-pretty-errors==1.2.25
-    # via torchmetrics
 psutil==5.9.8
     # via dgl
 pubchempy==1.0.4
@@ -423,6 +417,7 @@ pydantic==2.7.1
     #   emmet-core
     #   fastapi
     #   maggma
+    #   matgl
     #   pydantic-settings
 pydantic-core==2.18.2
     # via pydantic
@@ -440,7 +435,7 @@ pygments==2.18.0
     # via
     #   mkdocs-material
     #   rich
-pymatgen==2024.5.1
+pymatgen==2024.4.13
     # via
     #   chgnet
     #   emmet-core
@@ -459,7 +454,7 @@ pymdown-extensions==10.8.1
     # via
     #   mkdocs-material
     #   mkdocstrings
-pymongo==4.7.1
+pymongo==4.7.2
     # via
     #   maggma
     #   matminer
@@ -468,7 +463,7 @@ pynacl==1.5.0
     # via paramiko
 pyparsing==3.1.2
     # via matplotlib
-pytest==8.2.0
+pytest==8.2.1
     # via
     #   emmet-builders (setup.py)
     #   pytest-cov
@@ -487,7 +482,7 @@ python-dotenv==1.0.1
     #   uvicorn
 python-multipart==0.0.9
     # via fastapi
-pytorch-lightning==2.2.4
+pytorch-lightning==2.2.5
     # via matgl
 pytz==2024.1
     # via pandas
@@ -511,7 +506,7 @@ referencing==0.35.1
     # via
     #   jsonschema
     #   jsonschema-specifications
-requests==2.31.0
+requests==2.32.2
     # via
     #   dgl
     #   matminer
@@ -536,9 +531,9 @@ ruamel-yaml-clib==0.2.8
     # via ruamel-yaml
 s3transfer==0.10.1
     # via boto3
-scikit-learn==1.4.2
+scikit-learn==1.5.0
     # via matminer
-scipy==1.13.0
+scipy==1.13.1
     # via
     #   ase
     #   dgl
@@ -592,7 +587,7 @@ tomli==2.0.1
     #   coverage
     #   mypy
     #   pytest
-torch==2.3.0
+torch==2.2.1
     # via
     #   chgnet
     #   matgl
@@ -601,7 +596,7 @@ torch==2.3.0
     #   torchmetrics
 torchdata==0.7.1
     # via dgl
-torchmetrics==1.4.0
+torchmetrics==1.4.0.post0
     # via pytorch-lightning
 tornado==6.4
     # via livereload
@@ -612,15 +607,15 @@ tqdm==4.66.4
     #   matminer
     #   pymatgen
     #   pytorch-lightning
-triton==2.3.0
+triton==2.2.0
     # via torch
 typeguard==4.2.1
     # via inflect
 typer==0.12.3
     # via fastapi-cli
-types-requests==2.31.0.20240406
+types-requests==2.32.0.20240523
     # via emmet-builders (setup.py)
-types-setuptools==69.5.0.20240423
+types-setuptools==70.0.0.20240523
     # via emmet-builders (setup.py)
 typing-extensions==4.11.0
     # via
@@ -641,7 +636,7 @@ typing-extensions==4.11.0
     #   uvicorn
 tzdata==2024.1
     # via pandas
-ujson==5.9.0
+ujson==5.10.0
     # via fastapi
 uncertainties==3.1.7
     # via pymatgen
@@ -654,17 +649,16 @@ urllib3==2.2.1
 uvicorn[standard]==0.29.0
     # via
     #   fastapi
-    #   fastapi-cli
     #   maggma
 uvloop==0.19.0
     # via uvicorn
-virtualenv==20.26.1
+virtualenv==20.26.2
     # via pre-commit
-watchdog==4.0.0
+watchdog==4.0.1
     # via mkdocs
 watchfiles==0.21.0
     # via uvicorn
-wcmatch==8.5.1
+wcmatch==8.5.2
     # via mkdocs-awesome-pages-plugin
 websockets==12.0
     # via uvicorn