emmet-builders 0.51.6__tar.gz → 0.51.8__tar.gz

{emmet-builders-0.51.6 → emmet-builders-0.51.8}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: emmet-builders
-Version: 0.51.6
+Version: 0.51.8
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet-builders-0.51.6 → emmet-builders-0.51.8}/emmet/builders/abinit/sound_velocity.py

@@ -1,5 +1,7 @@
 import tempfile
 import traceback
+from math import ceil
+from maggma.utils import grouper
 from typing import Optional, Dict, List, Iterator
 
 from abipy.dfpt.vsound import SoundVelocity as AbiSoundVelocity
@@ -48,6 +50,25 @@ class SoundVelocityBuilder(Builder):
 
         super().__init__(sources=[phonon_materials], targets=[sound_vel], **kwargs)
 
+    def prechunk(self, number_splits: int):  # pragma: no cover
+        """
+        Gets all materials that need sound velocity
+
+        Returns:
+            generator of materials to extract phonon sound velocity
+        """
+
+        # All relevant materials that have been updated since phonon props were last calculated
+        q = dict(self.query)
+
+        mats = self.phonon.newer_in(self.phonon_materials, exhaustive=True, criteria=q)
+
+        N = ceil(len(mats) / number_splits)
+
+        for mpid_chunk in grouper(mats, N):
+
+            yield {"query": {self.phonon_materials.key: {"$in": list(mpid_chunk)}}}
+
     def get_items(self) -> Iterator[Dict]:
         """
         Gets all materials that need sound velocity.
@@ -63,7 +84,7 @@ class SoundVelocityBuilder(Builder):
 
         # All relevant materials that have been updated since sound velocities were last calculated
         q = dict(self.query)
-        mats = self.sound_vel.newer_in(self.materials, exhaustive=True, criteria=q)
+        mats = self.sound_vel.newer_in(self.phonon_materials, exhaustive=True, criteria=q)
         self.logger.info("Found {} new materials for sound velocity data".format(len(mats)))
 
         # list of properties queried from the results DB
@@ -79,7 +100,9 @@ class SoundVelocityBuilder(Builder):
 
             # Read the DDB file and pass as an object. Do not write here since in case of parallel
             # execution each worker will write its own file.
-            item["ddb_str"] = self.ddb_source.get(item["abinit_output"]["ddb_id"]).read().decode("utf-8")
+            ddb_data = self.ddb_source.query_one(criteria={"_id": item["abinit_output"]["ddb_id"]})
+
+            item["ddb_str"] = ddb_data["data"].decode("utf-8")
 
             yield item
 

{emmet-builders-0.51.6 → emmet-builders-0.51.8}/emmet_builders.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: emmet-builders
-Version: 0.51.6
+Version: 0.51.8
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet-builders-0.51.6 → emmet-builders-0.51.8}/requirements/deployment.txt

@@ -1,5 +1,5 @@
 #
-# This file is autogenerated by pip-compile with Python 3.9
+# This file is autogenerated by pip-compile with Python 3.10
 # by the following command:
 #
 #    pip-compile --output-file=emmet/emmet-builders/requirements/deployment.txt --resolver=backtracking emmet/emmet-builders/setup.py python/requirements.txt
@@ -12,9 +12,9 @@ attrs==22.2.0
     # via jsonschema
 bcrypt==4.0.1
     # via paramiko
-boto3==1.26.99
+boto3==1.26.106
     # via maggma
-botocore==1.29.99
+botocore==1.29.106
     # via
     #   boto3
     #   s3transfer
@@ -40,7 +40,7 @@ dnspython==2.3.0
     # via
     #   maggma
     #   pymongo
-emmet-core[all]==0.51.3
+emmet-core[all]==0.51.6
     # via
     #   emmet-builders (emmet/emmet-builders/setup.py)
     #   mp-api
@@ -48,7 +48,7 @@ fastapi==0.95.0
     # via maggma
 flask==2.2.3
     # via mongogrant
-fonttools==4.39.2
+fonttools==4.39.3
     # via matplotlib
 future==0.18.3
     # via
@@ -58,10 +58,6 @@ idna==3.4
     # via
     #   anyio
     #   requests
-importlib-metadata==6.1.0
-    # via flask
-importlib-resources==5.12.0
-    # via matplotlib
 inflect==6.0.2
     # via robocrys
 itsdangerous==2.1.2
@@ -116,7 +112,7 @@ msgpack==1.0.5
     # via
     #   maggma
     #   mp-api
-networkx==3.0
+networkx==3.1
     # via
     #   pymatgen
     #   robocrys
@@ -135,24 +131,25 @@ numpy==1.21.6
     #   seekpath
     #   shapely
     #   spglib
-orjson==3.8.8
+orjson==3.8.9
     # via maggma
 packaging==23.0
     # via
     #   matplotlib
     #   mongomock
+    #   plotly
 palettable==3.3.0
     # via pymatgen
-pandas==1.5.3
+pandas==2.0.0
     # via
     #   -r python/requirements.txt
     #   matminer
     #   pymatgen
 paramiko==3.1.0
     # via sshtunnel
-pillow==9.4.0
+pillow==9.5.0
     # via matplotlib
-plotly==5.13.1
+plotly==5.14.0
     # via pymatgen
 pubchempy==1.0.4
     # via robocrys
@@ -179,7 +176,7 @@ pymatgen==2023.3.23
     #   pymatgen-analysis-alloys
     #   pymatgen-analysis-diffusion
     #   robocrys
-pymatgen-analysis-alloys==0.0.5
+pymatgen-analysis-alloys==0.0.6
     # via emmet-core
 pymatgen-analysis-diffusion==2022.7.21
     # via emmet-core
@@ -200,7 +197,7 @@ python-dateutil==2.8.2
     #   maggma
     #   matplotlib
     #   pandas
-pytz==2023.2
+pytz==2023.3
     # via pandas
 pyyaml==6.0
     # via pybtex
@@ -224,7 +221,7 @@ s3transfer==0.6.0
     # via boto3
 scikit-learn==1.2.2
     # via matminer
-scipy==1.9.1
+scipy==1.10.1
     # via
     #   -r python/requirements.txt
     #   pymatgen
@@ -270,11 +267,11 @@ tqdm==4.65.0
     #   pymatgen
 typing-extensions==4.5.0
     # via
-    #   aioitertools
     #   emmet-core
     #   mp-api
     #   pydantic
-    #   starlette
+tzdata==2023.3
+    # via pandas
 uncertainties==3.1.7
     # via pymatgen
 urllib3==1.26.15
@@ -283,10 +280,6 @@ urllib3==1.26.15
     #   requests
 werkzeug==2.2.3
     # via flask
-zipp==3.15.0
-    # via
-    #   importlib-metadata
-    #   importlib-resources
 
 # The following packages are considered to be unsafe in a requirements file:
 # setuptools

{emmet-builders-0.51.6 → emmet-builders-0.51.8}/requirements/macos-latest_py3.10.txt

@@ -2,7 +2,7 @@
 # This file is autogenerated by pip-compile with Python 3.10
 # by the following command:
 #
-#    pip-compile --output-file=requirements/macos-latest_py3.10.txt
+#    pip-compile --output-file=requirements/macos-latest_py3.10.txt --resolver=backtracking
 #
 aioitertools==0.11.0
     # via maggma
@@ -12,9 +12,9 @@ attrs==22.2.0
     # via jsonschema
 bcrypt==4.0.1
     # via paramiko
-boto3==1.26.99
+boto3==1.26.106
     # via maggma
-botocore==1.29.99
+botocore==1.29.106
     # via
     #   boto3
     #   s3transfer
@@ -40,7 +40,7 @@ dnspython==2.3.0
     # via
     #   maggma
     #   pymongo
-emmet-core[all]==0.50.0
+emmet-core[all]==0.51.6
     # via
     #   emmet-builders (setup.py)
     #   mp-api
@@ -48,7 +48,7 @@ fastapi==0.95.0
     # via maggma
 flask==2.2.3
     # via mongogrant
-fonttools==4.39.2
+fonttools==4.39.3
     # via matplotlib
 future==0.18.3
     # via
@@ -102,7 +102,7 @@ monty==2022.9.9
     #   mp-api
     #   pymatgen
     #   robocrys
-mp-api==0.30.11
+mp-api==0.30.10
     # via pymatgen
 mpmath==1.3.0
     # via sympy
@@ -110,7 +110,7 @@ msgpack==1.0.5
     # via
     #   maggma
     #   mp-api
-networkx==3.0
+networkx==3.1
     # via
     #   pymatgen
     #   robocrys
@@ -128,23 +128,24 @@ numpy==1.24.2
     #   seekpath
     #   shapely
     #   spglib
-orjson==3.8.8
+orjson==3.8.9
     # via maggma
 packaging==23.0
     # via
     #   matplotlib
     #   mongomock
+    #   plotly
 palettable==3.3.0
     # via pymatgen
-pandas==1.5.3
+pandas==2.0.0
     # via
     #   matminer
     #   pymatgen
 paramiko==3.1.0
     # via sshtunnel
-pillow==9.4.0
+pillow==9.5.0
     # via matplotlib
-plotly==5.13.1
+plotly==5.14.0
     # via pymatgen
 pubchempy==1.0.4
     # via robocrys
@@ -171,7 +172,7 @@ pymatgen==2023.3.23
     #   pymatgen-analysis-alloys
     #   pymatgen-analysis-diffusion
     #   robocrys
-pymatgen-analysis-alloys==0.0.5
+pymatgen-analysis-alloys==0.0.6
     # via emmet-core
 pymatgen-analysis-diffusion==2022.7.21
     # via emmet-core
@@ -192,7 +193,7 @@ python-dateutil==2.8.2
     #   maggma
     #   matplotlib
     #   pandas
-pytz==2023.2
+pytz==2023.3
     # via pandas
 pyyaml==6.0
     # via pybtex
@@ -264,6 +265,8 @@ typing-extensions==4.5.0
     #   emmet-core
     #   mp-api
     #   pydantic
+tzdata==2023.3
+    # via pandas
 uncertainties==3.1.7
     # via pymatgen
 urllib3==1.26.15

{emmet-builders-0.51.6 → emmet-builders-0.51.8}/requirements/macos-latest_py3.10_extras.txt

@@ -2,7 +2,7 @@
 # This file is autogenerated by pip-compile with Python 3.10
 # by the following command:
 #
-#    pip-compile --all-extras --output-file=requirements/macos-latest_py3.10_extras.txt
+#    pip-compile --all-extras --output-file=requirements/macos-latest_py3.10_extras.txt --resolver=backtracking
 #
 aioitertools==0.11.0
     # via maggma
@@ -14,9 +14,9 @@ attrs==22.2.0
     #   pytest
 bcrypt==4.0.1
     # via paramiko
-boto3==1.26.99
+boto3==1.26.106
     # via maggma
-botocore==1.29.99
+botocore==1.29.106
     # via
     #   boto3
     #   s3transfer
@@ -55,7 +55,7 @@ dnspython==2.3.0
     # via
     #   maggma
     #   pymongo
-emmet-core[all]==0.50.0
+emmet-core[all]==0.51.6
     # via
     #   emmet-builders (setup.py)
     #   mp-api
@@ -63,13 +63,13 @@ exceptiongroup==1.1.1
     # via pytest
 fastapi==0.95.0
     # via maggma
-filelock==3.10.6
+filelock==3.10.7
     # via virtualenv
 flake8==6.0.0
     # via emmet-builders (setup.py)
 flask==2.2.3
     # via mongogrant
-fonttools==4.39.2
+fonttools==4.39.3
     # via matplotlib
 future==0.18.3
     # via
@@ -77,7 +77,7 @@ future==0.18.3
     #   uncertainties
 ghp-import==2.1.0
     # via mkdocs
-griffe==0.25.5
+griffe==0.26.0
     # via mkdocstrings-python
 htmlmin2==0.1.13
     # via mkdocs-minify-plugin
@@ -169,7 +169,7 @@ mkdocstrings[python]==0.20.0
     # via
     #   emmet-builders (setup.py)
     #   mkdocstrings-python
-mkdocstrings-python==0.8.3
+mkdocstrings-python==0.9.0
     # via mkdocstrings
 mongogrant==0.3.3
     # via maggma
@@ -183,7 +183,7 @@ monty==2022.9.9
     #   mp-api
     #   pymatgen
     #   robocrys
-mp-api==0.30.11
+mp-api==0.30.10
     # via pymatgen
 mpmath==1.3.0
     # via sympy
@@ -199,7 +199,7 @@ mypy-extensions==1.0.0
     #   mypy
 natsort==8.3.1
     # via mkdocs-awesome-pages-plugin
-networkx==3.0
+networkx==3.1
     # via
     #   pymatgen
     #   robocrys
@@ -219,31 +219,32 @@ numpy==1.24.2
     #   seekpath
     #   shapely
     #   spglib
-orjson==3.8.8
+orjson==3.8.9
     # via maggma
 packaging==23.0
     # via
     #   matplotlib
     #   mkdocs
     #   mongomock
+    #   plotly
     #   pytest
 palettable==3.3.0
     # via pymatgen
-pandas==1.5.3
+pandas==2.0.0
     # via
     #   matminer
     #   pymatgen
 paramiko==3.1.0
     # via sshtunnel
-pillow==9.4.0
+pillow==9.5.0
     # via matplotlib
 platformdirs==3.2.0
     # via virtualenv
-plotly==5.13.1
+plotly==5.14.0
     # via pymatgen
 pluggy==1.0.0
     # via pytest
-pre-commit==3.2.1
+pre-commit==3.2.2
     # via emmet-builders (setup.py)
 pubchempy==1.0.4
     # via robocrys
@@ -280,7 +281,7 @@ pymatgen==2023.3.23
     #   pymatgen-analysis-alloys
     #   pymatgen-analysis-diffusion
     #   robocrys
-pymatgen-analysis-alloys==0.0.5
+pymatgen-analysis-alloys==0.0.6
     # via emmet-core
 pymatgen-analysis-diffusion==2022.7.21
     # via emmet-core
@@ -312,7 +313,7 @@ python-dateutil==2.8.2
     #   maggma
     #   matplotlib
     #   pandas
-pytz==2023.2
+pytz==2023.3
     # via pandas
 pyyaml==6.0
     # via
@@ -397,11 +398,11 @@ tqdm==4.65.0
     #   maggma
     #   matminer
     #   pymatgen
-types-requests==2.28.11.16
+types-requests==2.28.11.17
     # via emmet-builders (setup.py)
-types-setuptools==67.6.0.5
+types-setuptools==67.6.0.7
     # via emmet-builders (setup.py)
-types-urllib3==1.26.25.9
+types-urllib3==1.26.25.10
     # via types-requests
 typing-extensions==4.5.0
     # via
@@ -409,6 +410,8 @@ typing-extensions==4.5.0
     #   mp-api
     #   mypy
     #   pydantic
+tzdata==2023.3
+    # via pandas
 uncertainties==3.1.7
     # via pymatgen
 urllib3==1.26.15

{emmet-builders-0.51.6 → emmet-builders-0.51.8}/requirements/macos-latest_py3.11.txt

@@ -2,7 +2,7 @@
 # This file is autogenerated by pip-compile with Python 3.11
 # by the following command:
 #
-#    pip-compile --output-file=requirements/macos-latest_py3.11.txt
+#    pip-compile --output-file=requirements/macos-latest_py3.11.txt --resolver=backtracking
 #
 aioitertools==0.11.0
     # via maggma
@@ -12,9 +12,9 @@ attrs==22.2.0
     # via jsonschema
 bcrypt==4.0.1
     # via paramiko
-boto3==1.26.99
+boto3==1.26.106
     # via maggma
-botocore==1.29.99
+botocore==1.29.106
     # via
     #   boto3
     #   s3transfer
@@ -40,7 +40,7 @@ dnspython==2.3.0
     # via
     #   maggma
     #   pymongo
-emmet-core[all]==0.50.0
+emmet-core[all]==0.51.6
     # via
     #   emmet-builders (setup.py)
     #   mp-api
@@ -48,7 +48,7 @@ fastapi==0.95.0
     # via maggma
 flask==2.2.3
     # via mongogrant
-fonttools==4.39.2
+fonttools==4.39.3
     # via matplotlib
 future==0.18.3
     # via
@@ -102,7 +102,7 @@ monty==2022.9.9
     #   mp-api
     #   pymatgen
     #   robocrys
-mp-api==0.30.11
+mp-api==0.30.10
     # via pymatgen
 mpmath==1.3.0
     # via sympy
@@ -110,7 +110,7 @@ msgpack==1.0.5
     # via
     #   maggma
     #   mp-api
-networkx==3.0
+networkx==3.1
     # via
     #   pymatgen
     #   robocrys
@@ -128,23 +128,24 @@ numpy==1.24.2
     #   seekpath
     #   shapely
     #   spglib
-orjson==3.8.8
+orjson==3.8.9
     # via maggma
 packaging==23.0
     # via
     #   matplotlib
     #   mongomock
+    #   plotly
 palettable==3.3.0
     # via pymatgen
-pandas==1.5.3
+pandas==2.0.0
     # via
     #   matminer
     #   pymatgen
 paramiko==3.1.0
     # via sshtunnel
-pillow==9.4.0
+pillow==9.5.0
     # via matplotlib
-plotly==5.13.1
+plotly==5.14.0
     # via pymatgen
 pubchempy==1.0.4
     # via robocrys
@@ -171,7 +172,7 @@ pymatgen==2023.3.23
     #   pymatgen-analysis-alloys
     #   pymatgen-analysis-diffusion
     #   robocrys
-pymatgen-analysis-alloys==0.0.5
+pymatgen-analysis-alloys==0.0.6
     # via emmet-core
 pymatgen-analysis-diffusion==2022.7.21
     # via emmet-core
@@ -192,7 +193,7 @@ python-dateutil==2.8.2
     #   maggma
     #   matplotlib
     #   pandas
-pytz==2023.2
+pytz==2023.3
     # via pandas
 pyyaml==6.0
     # via pybtex
@@ -262,6 +263,8 @@ typing-extensions==4.5.0
     #   emmet-core
     #   mp-api
     #   pydantic
+tzdata==2023.3
+    # via pandas
 uncertainties==3.1.7
     # via pymatgen
 urllib3==1.26.15