emmet-builders 0.84.2rc10__tar.gz → 0.84.3rc2__tar.gz

{emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: emmet-builders
-Version: 0.84.2rc10
+Version: 0.84.3rc2
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc2}/emmet/builders/vasp/materials.py

@@ -238,9 +238,11 @@ class MaterialsBuilder(Builder):
         grouped_tasks = self.filter_and_group_tasks(tasks, task_transformations)
         materials = []
         for group in grouped_tasks:
+            # commercial_license == True means that the default CC-BY license is applied
+            # commercial_license == False means that a CC-BY-NC license is applied
             commercial_license = True
             for task_doc in group:
-                if set(task_doc.tags).intersection(
+                if task_doc.tags and set(task_doc.tags).intersection(
                     set(self.settings.NON_COMMERCIAL_TAGS)
                 ):
                     commercial_license = False

{emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc2}/emmet_builders.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: emmet-builders
-Version: 0.84.2rc10
+Version: 0.84.3rc2
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc2}/requirements/ubuntu-latest_py3.10.txt

@@ -9,7 +9,9 @@ aioitertools==0.12.0
 annotated-types==0.7.0
     # via pydantic
 ase==3.23.0
-    # via matcalc
+    # via
+    #   matcalc
+    #   pymatgen-analysis-diffusion
 attrs==24.2.0
     # via
     #   jsonlines
@@ -17,9 +19,9 @@ attrs==24.2.0
     #   referencing
 bcrypt==4.2.0
     # via paramiko
-boto3==1.35.22
+boto3==1.35.34
     # via maggma
-botocore==1.35.22
+botocore==1.35.34
     # via
     #   boto3
     #   s3transfer
@@ -37,11 +39,11 @@ cryptography==43.0.1
     # via paramiko
 cycler==0.12.1
     # via matplotlib
-dnspython==2.6.1
+dnspython==2.7.0
     # via
     #   maggma
     #   pymongo
-emmet-core[all]==0.84.1
+emmet-core[all]==0.84.2
     # via
     #   emmet-builders (setup.py)
     #   mp-api
@@ -49,14 +51,16 @@ exceptiongroup==1.2.2
     # via pytest
 fasteners==0.19
     # via mdanalysis
-fonttools==4.53.1
+fonttools==4.54.1
     # via matplotlib
 griddataformats==1.0.2
     # via mdanalysis
-h5py==3.11.0
+h5py==3.12.1
     # via phonopy
 idna==3.10
     # via requests
+imageio==2.35.1
+    # via scikit-image
 inflect==7.4.0
     # via robocrys
 iniconfig==2.0.0
@@ -82,13 +86,15 @@ kiwisolver==1.4.7
     # via matplotlib
 latexcodec==3.0.0
     # via pybtex
-maggma==0.69.3
+lazy-loader==0.4
+    # via scikit-image
+maggma==0.69.4
     # via
     #   emmet-builders (setup.py)
     #   mp-api
 matcalc==0.0.4
     # via emmet-core
-matminer==0.9.2
+matminer==0.9.3
     # via
     #   emmet-builders (setup.py)
     #   robocrys
@@ -98,6 +104,7 @@ matplotlib==3.9.2
     #   mdanalysis
     #   phonopy
     #   pymatgen
+    #   seaborn
     #   solvation-analysis
 mda-xdrlib==0.2.0
     # via mdanalysis
@@ -122,6 +129,8 @@ more-itertools==10.5.0
     # via inflect
 mp-api==0.42.2
     # via robocrys
+mp-pyrho==0.4.4
+    # via pymatgen-analysis-defects
 mpmath==1.3.0
     # via sympy
 mrcfile==1.5.3
@@ -135,6 +144,7 @@ networkx==3.3
     # via
     #   pymatgen
     #   robocrys
+    #   scikit-image
 numpy==1.26.4
     # via
     #   ase
@@ -142,6 +152,7 @@ numpy==1.26.4
     #   emmet-core
     #   griddataformats
     #   h5py
+    #   imageio
     #   maggma
     #   matminer
     #   matplotlib
@@ -151,32 +162,40 @@ numpy==1.26.4
     #   patsy
     #   phonopy
     #   pymatgen
+    #   pymatgen-analysis-defects
+    #   pymatgen-analysis-diffusion
     #   rdkit
     #   robocrys
+    #   scikit-image
     #   scikit-learn
     #   scipy
+    #   seaborn
     #   seekpath
     #   shapely
     #   solvation-analysis
     #   spglib
     #   statsmodels
+    #   tifffile
 orjson==3.10.7
     # via maggma
 packaging==24.1
     # via
+    #   lazy-loader
     #   matplotlib
     #   mdanalysis
     #   mongomock
     #   plotly
     #   pytest
+    #   scikit-image
     #   statsmodels
 palettable==3.3.3
     # via pymatgen
-pandas==2.2.2
+pandas==2.2.3
     # via
     #   maggma
     #   matminer
     #   pymatgen
+    #   seaborn
     #   solvation-analysis
     #   statsmodels
 paramiko==3.5.0
@@ -187,8 +206,10 @@ phonopy==2.28.0
     # via matcalc
 pillow==10.4.0
     # via
+    #   imageio
     #   matplotlib
     #   rdkit
+    #   scikit-image
 plotly==5.24.1
     # via
     #   pymatgen
@@ -217,20 +238,24 @@ pydantic-settings==2.5.2
     #   maggma
 pydash==8.0.3
     # via maggma
-pymatgen==2024.4.13
+pymatgen==2024.10.3
     # via
     #   emmet-core
     #   matcalc
     #   matminer
     #   mp-api
+    #   mp-pyrho
     #   pymatgen-analysis-alloys
+    #   pymatgen-analysis-defects
     #   pymatgen-analysis-diffusion
     #   robocrys
 pymatgen-analysis-alloys==0.0.6
     # via emmet-core
-pymatgen-analysis-diffusion==2023.8.15
+pymatgen-analysis-defects==2024.7.19
+    # via emmet-core
+pymatgen-analysis-diffusion==2024.7.15
     # via emmet-core
-pymongo==4.9.1
+pymongo==4.10.1
     # via
     #   maggma
     #   matminer
@@ -269,7 +294,7 @@ requests==2.32.3
     #   matminer
     #   mp-api
     #   pymatgen
-robocrys==0.2.9
+robocrys==0.2.10
     # via emmet-core
 rpds-py==0.20.0
     # via
@@ -284,6 +309,8 @@ ruamel-yaml-clib==0.2.8
     # via ruamel-yaml
 s3transfer==0.10.2
     # via boto3
+scikit-image==0.24.0
+    # via pymatgen-analysis-defects
 scikit-learn==1.5.2
     # via matminer
 scipy==1.14.1
@@ -293,9 +320,12 @@ scipy==1.14.1
     #   mdanalysis
     #   pymatgen
     #   robocrys
+    #   scikit-image
     #   scikit-learn
     #   solvation-analysis
     #   statsmodels
+seaborn==0.13.2
+    # via pymatgen-analysis-diffusion
 seekpath==2.1.0
     # via emmet-core
 sentinels==1.0.0
@@ -307,7 +337,7 @@ six==1.16.0
     #   patsy
     #   pybtex
     #   python-dateutil
-smart-open==7.0.4
+smart-open==7.0.5
     # via mp-api
 solvation-analysis==0.4.1
     # via
@@ -321,7 +351,7 @@ spglib==2.5.0
     #   seekpath
 sshtunnel==0.4.0
     # via maggma
-statsmodels==0.14.3
+statsmodels==0.14.4
     # via solvation-analysis
 sympy==1.13.3
     # via
@@ -335,7 +365,9 @@ threadpoolctl==3.5.0
     # via
     #   mdanalysis
     #   scikit-learn
-tomli==2.0.1
+tifffile==2024.9.20
+    # via scikit-image
+tomli==2.0.2
     # via pytest
 tqdm==4.66.5
     # via
@@ -353,7 +385,7 @@ typing-extensions==4.12.2
     #   pydantic-core
     #   pydash
     #   typeguard
-tzdata==2024.1
+tzdata==2024.2
     # via pandas
 uncertainties==3.2.2
     # via pymatgen

{emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc2}/requirements/ubuntu-latest_py3.10_extras.txt

@@ -4,9 +4,9 @@
 #
 #    pip-compile --all-extras --output-file=requirements/ubuntu-latest_py3.10_extras.txt
 #
-aiohappyeyeballs==2.4.0
+aiohappyeyeballs==2.4.3
     # via aiohttp
-aiohttp==3.10.5
+aiohttp==3.10.9
     # via fsspec
 aioitertools==0.12.0
     # via maggma
@@ -19,6 +19,7 @@ ase==3.23.0
     #   chgnet
     #   matcalc
     #   matgl
+    #   pymatgen-analysis-diffusion
 async-timeout==4.0.3
     # via aiohttp
 attrs==24.2.0
@@ -29,13 +30,13 @@ attrs==24.2.0
     #   referencing
 bcrypt==4.2.0
     # via paramiko
-boto3==1.35.22
+boto3==1.35.34
     # via maggma
-botocore==1.35.22
+botocore==1.35.34
     # via
     #   boto3
     #   s3transfer
-bracex==2.5
+bracex==2.5.post1
     # via wcmatch
 certifi==2024.8.30
     # via requests
@@ -47,7 +48,7 @@ cfgv==3.4.0
     # via pre-commit
 charset-normalizer==3.3.2
     # via requests
-chgnet==0.3.8
+chgnet==0.4.0
     # via emmet-core
 click==8.1.7
     # via
@@ -68,14 +69,16 @@ cycler==0.12.1
 cython==3.0.11
     # via chgnet
 dgl==2.1.0
-    # via matgl
+    # via
+    #   emmet-core
+    #   matgl
 distlib==0.3.8
     # via virtualenv
-dnspython==2.6.1
+dnspython==2.7.0
     # via
     #   maggma
     #   pymongo
-emmet-core[all,ml]==0.84.1
+emmet-core[all,ml]==0.84.2
     # via
     #   emmet-builders (setup.py)
     #   mp-api
@@ -90,7 +93,7 @@ filelock==3.16.1
     #   virtualenv
 flake8==7.1.1
     # via emmet-builders (setup.py)
-fonttools==4.53.1
+fonttools==4.54.1
     # via matplotlib
 frozenlist==1.4.1
     # via
@@ -105,9 +108,9 @@ ghp-import==2.1.0
     # via mkdocs
 griddataformats==1.0.2
     # via mdanalysis
-griffe==1.3.1
+griffe==1.3.2
     # via mkdocstrings-python
-h5py==3.11.0
+h5py==3.12.1
     # via phonopy
 htmlmin2==0.1.13
     # via mkdocs-minify-plugin
@@ -117,6 +120,8 @@ idna==3.10
     # via
     #   requests
     #   yarl
+imageio==2.35.1
+    # via scikit-image
 inflect==7.4.0
     # via robocrys
 iniconfig==2.0.0
@@ -151,6 +156,8 @@ kiwisolver==1.4.7
     # via matplotlib
 latexcodec==3.0.0
     # via pybtex
+lazy-loader==0.4
+    # via scikit-image
 lightning==2.4.0
     # via matgl
 lightning-utilities==0.11.7
@@ -160,7 +167,7 @@ lightning-utilities==0.11.7
     #   torchmetrics
 livereload==2.7.0
     # via emmet-builders (setup.py)
-maggma==0.69.3
+maggma==0.69.4
     # via
     #   emmet-builders (setup.py)
     #   mp-api
@@ -181,7 +188,7 @@ matcalc==0.0.4
     # via emmet-core
 matgl==1.1.3
     # via emmet-core
-matminer==0.9.2
+matminer==0.9.3
     # via
     #   emmet-builders (setup.py)
     #   robocrys
@@ -191,6 +198,7 @@ matplotlib==3.9.2
     #   mdanalysis
     #   phonopy
     #   pymatgen
+    #   seaborn
     #   solvation-analysis
 mccabe==0.7.0
     # via flake8
@@ -255,6 +263,8 @@ more-itertools==10.5.0
     # via inflect
 mp-api==0.42.2
     # via robocrys
+mp-pyrho==0.4.4
+    # via pymatgen-analysis-defects
 mpmath==1.3.0
     # via sympy
 mrcfile==1.5.3
@@ -281,6 +291,7 @@ networkx==3.3
     #   dgl
     #   pymatgen
     #   robocrys
+    #   scikit-image
     #   torch
 nodeenv==1.9.1
     # via pre-commit
@@ -293,6 +304,7 @@ numpy==1.26.4
     #   emmet-core
     #   griddataformats
     #   h5py
+    #   imageio
     #   maggma
     #   matminer
     #   matplotlib
@@ -302,16 +314,21 @@ numpy==1.26.4
     #   patsy
     #   phonopy
     #   pymatgen
+    #   pymatgen-analysis-defects
+    #   pymatgen-analysis-diffusion
     #   rdkit
     #   robocrys
+    #   scikit-image
     #   scikit-learn
     #   scipy
+    #   seaborn
     #   seekpath
     #   shapely
     #   solvation-analysis
     #   spglib
     #   statsmodels
     #   tidynamics
+    #   tifffile
     #   torchmetrics
 nvidia-cublas-cu12==12.1.3.1
     # via
@@ -340,7 +357,7 @@ nvidia-ml-py3==7.352.0
     # via chgnet
 nvidia-nccl-cu12==2.20.5
     # via torch
-nvidia-nvjitlink-cu12==12.6.68
+nvidia-nvjitlink-cu12==12.6.77
     # via
     #   nvidia-cusolver-cu12
     #   nvidia-cusparse-cu12
@@ -350,6 +367,7 @@ orjson==3.10.7
     # via maggma
 packaging==24.1
     # via
+    #   lazy-loader
     #   lightning
     #   lightning-utilities
     #   matplotlib
@@ -359,15 +377,17 @@ packaging==24.1
     #   plotly
     #   pytest
     #   pytorch-lightning
+    #   scikit-image
     #   statsmodels
     #   torchmetrics
 palettable==3.3.3
     # via pymatgen
-pandas==2.2.2
+pandas==2.2.3
     # via
     #   maggma
     #   matminer
     #   pymatgen
+    #   seaborn
     #   solvation-analysis
     #   statsmodels
 paramiko==3.5.0
@@ -380,8 +400,10 @@ phonopy==2.28.0
     # via matcalc
 pillow==10.4.0
     # via
+    #   imageio
     #   matplotlib
     #   rdkit
+    #   scikit-image
 platformdirs==4.3.6
     # via
     #   mkdocs-get-deps
@@ -393,7 +415,7 @@ plotly==5.24.1
     #   solvation-analysis
 pluggy==1.5.0
     # via pytest
-pre-commit==3.8.0
+pre-commit==4.0.0
     # via emmet-builders (setup.py)
 psutil==6.0.0
     # via dgl
@@ -430,7 +452,7 @@ pyflakes==3.2.0
     # via flake8
 pygments==2.18.0
     # via mkdocs-material
-pymatgen==2024.4.13
+pymatgen==2024.10.3
     # via
     #   chgnet
     #   emmet-core
@@ -438,18 +460,22 @@ pymatgen==2024.4.13
     #   matgl
     #   matminer
     #   mp-api
+    #   mp-pyrho
     #   pymatgen-analysis-alloys
+    #   pymatgen-analysis-defects
     #   pymatgen-analysis-diffusion
     #   robocrys
 pymatgen-analysis-alloys==0.0.6
     # via emmet-core
-pymatgen-analysis-diffusion==2023.8.15
+pymatgen-analysis-defects==2024.7.19
     # via emmet-core
-pymdown-extensions==10.9
+pymatgen-analysis-diffusion==2024.7.15
+    # via emmet-core
+pymdown-extensions==10.11.2
     # via
     #   mkdocs-material
     #   mkdocstrings
-pymongo==4.9.1
+pymongo==4.10.1
     # via
     #   maggma
     #   matminer
@@ -508,7 +534,7 @@ requests==2.32.3
     #   mp-api
     #   pymatgen
     #   torchdata
-robocrys==0.2.9
+robocrys==0.2.10
     # via emmet-core
 rpds-py==0.20.0
     # via
@@ -523,6 +549,8 @@ ruamel-yaml-clib==0.2.8
     # via ruamel-yaml
 s3transfer==0.10.2
     # via boto3
+scikit-image==0.24.0
+    # via pymatgen-analysis-defects
 scikit-learn==1.5.2
     # via matminer
 scipy==1.14.1
@@ -533,9 +561,12 @@ scipy==1.14.1
     #   mdanalysis
     #   pymatgen
     #   robocrys
+    #   scikit-image
     #   scikit-learn
     #   solvation-analysis
     #   statsmodels
+seaborn==0.13.2
+    # via pymatgen-analysis-diffusion
 seekpath==2.1.0
     # via emmet-core
 sentinels==1.0.0
@@ -547,7 +578,7 @@ six==1.16.0
     #   patsy
     #   pybtex
     #   python-dateutil
-smart-open==7.0.4
+smart-open==7.0.5
     # via mp-api
 snowballstemmer==2.2.0
     # via pydocstyle
@@ -563,7 +594,7 @@ spglib==2.5.0
     #   seekpath
 sshtunnel==0.4.0
     # via maggma
-statsmodels==0.14.3
+statsmodels==0.14.4
     # via solvation-analysis
 sympy==1.13.3
     # via
@@ -580,7 +611,9 @@ threadpoolctl==3.5.0
     #   scikit-learn
 tidynamics==1.1.2
     # via transport-analysis
-tomli==2.0.1
+tifffile==2024.9.20
+    # via scikit-image
+tomli==2.0.2
     # via
     #   coverage
     #   mypy
@@ -624,6 +657,7 @@ types-setuptools==75.1.0.20240917
     # via emmet-builders (setup.py)
 typing-extensions==4.12.2
     # via
+    #   chgnet
     #   emmet-core
     #   lightning
     #   lightning-utilities
@@ -636,7 +670,7 @@ typing-extensions==4.12.2
     #   pytorch-lightning
     #   torch
     #   typeguard
-tzdata==2024.1
+tzdata==2024.2
     # via pandas
 uncertainties==3.2.2
     # via pymatgen
@@ -646,17 +680,17 @@ urllib3==2.2.3
     #   requests
     #   torchdata
     #   types-requests
-virtualenv==20.26.5
+virtualenv==20.26.6
     # via pre-commit
-watchdog==5.0.2
+watchdog==5.0.3
     # via mkdocs
-wcmatch==9.0
+wcmatch==10.0
     # via mkdocs-awesome-pages-plugin
 wincertstore==0.2.1
     # via emmet-builders (setup.py)
 wrapt==1.16.0
     # via smart-open
-yarl==1.11.1
+yarl==1.13.1
     # via aiohttp
 
 # The following packages are considered to be unsafe in a requirements file: