update pytorch and aiohttp versions

Author: Jake Smith

env.yml

@@ -7,6 +7,7 @@ channels:
 dependencies:
 - ase
 - black
+- cudatoolkit=11.4
 - lammps
 - lammps-interface
 - matplotlib
@@ -17,10 +18,11 @@ dependencies:
 - pandas
 - pip
 - pymatgen
-- python=3.8.*
-- pytorch=1.11.0
-- pytorch-cuda=11.6
-- pyg=2.0.4
+- python=3.10.*
+- pytorch=1.13.1
+- pytorch-scatter
+- pytorch-sparse
+- pyg
 - pyyaml
 - tensorboard
 - torchmetrics=0.7.3
@@ -29,10 +31,11 @@ dependencies:
 - scipy
 - pytorch-lightning=1.3.8
 - pip:
+  - aiohttp==3.9.2
   - hydra-core
   - p-tqdm
   - python-dotenv
   - wandb
   - mendeleev
   - mofchecker
-name: mofdiff
+name: mofdiff

requirements.txt

@@ -1,14 +1,13 @@
 absl-py==2.1.0
-aiohttp==3.9.1
+aiohttp==3.9.2
 aiosignal==1.3.1
-annotated-types==0.6.0
 antlr4-python3-runtime==4.9.3
 appdirs==1.4.4
 ase==3.22.1
 async-timeout==4.0.3
 attrs==23.2.0
 backports.cached-property==1.0.2
-black==23.12.1
+black==24.1.1
 blinker==1.7.0
 Brotli==1.1.0
 cachetools==5.3.2
@@ -17,120 +16,107 @@ cffi==1.16.0
 charset-normalizer==3.3.2
 click==8.1.7
 colorama==0.4.6
-contourpy==1.1.1
+contourpy==1.2.0
 cryptography==41.0.7
 cycler==0.12.1
-dill==0.3.7
+dill==0.3.8
 docker-pycreds==0.4.0
 element-coder==0.0.8
-emmet-core==0.68.0
 f90wrap==0.2.13
 Flask==3.0.1
 fonttools==4.47.2
-frozendict==2.4.0
 frozenlist==1.4.1
 fsspec==2023.12.2
 future==0.18.3
 gitdb==4.0.11
 GitPython==3.1.41
 gmpy2==2.1.2
-google-auth==2.26.2
+google-auth==2.27.0
 google-auth-oauthlib==1.2.0
 greenlet==3.0.3
 grpcio==1.60.0
 hydra-core==1.3.2
 idna==3.6
 importlib-metadata==7.0.1
-importlib-resources==6.1.1
 itsdangerous==2.1.2
 Jinja2==3.1.3
 joblib==1.3.2
 kiwisolver==1.4.5
-lammps==2023.8.2
+lammps==2023.11.21
 lammps-interface==0.2.2
 latexcodec==2.0.1
 libconeangle==0.1.2
 llvmlite==0.41.1
 lmdb==1.4.1
 loguru==0.7.2
 Markdown==3.5.2
-MarkupSafe==2.1.3
-matplotlib==3.7.3
+MarkupSafe==2.1.4
+matplotlib==3.8.2
 mendeleev==0.15.0
 mofchecker==0.9.6
-mofdiff==1.0.0
-mofid==1.1.0
-monty==2023.11.3
-mp-api==0.33.3
+monty==2024.1.26
 mpmath==1.3.0
-msgpack==1.0.7
 multidict==6.0.4
-multiprocess==0.70.15
+multiprocess==0.70.16
 munkres==1.1.4
 mypy-extensions==1.0.0
-networkx==3.1
+networkx==3.2.1
 numba==0.58.1
-numpy==1.24.4
+numpy==1.26.3
 oauthlib==3.2.2
 omegaconf==2.3.0
 p_tqdm==1.4.0
 packaging==23.2
 palettable==3.3.3
-pandas==2.0.3
-pathos==0.3.1
+pandas==2.2.0
+pathos==0.3.2
 pathspec==0.12.1
 pillow==10.2.0
 pip==23.3.2
 platformdirs==4.1.0
 plotly==5.18.0
 ply==3.11
-pooch==1.8.0
-pox==0.3.3
-ppft==1.7.6.7
+pox==0.3.4
+ppft==1.7.6.8
 protobuf==4.24.4
-psutil==5.9.7
+psutil==5.9.8
 pyasn1==0.5.1
 pyasn1-modules==0.3.0
 pybind11==2.11.1
 pybtex==0.24.0
 pycparser==2.21
-pydantic==1.10.14
-pydantic_core==2.14.6
-pydantic-settings==2.1.0
 pyDeprecate==0.3.0
 pyeqeq==0.0.10
 pyfiglet==0.8.post1
 Pygments==2.17.2
 PyJWT==2.8.0
-pymatgen==2023.8.10
+pymatgen==2024.1.27
 pyOpenSSL==23.3.0
 pyparsing==3.1.1
 PyQt5==5.15.9
 PyQt5-sip==12.12.2
 PySocks==1.7.1
 python-dateutil==2.8.2
-python-dotenv==1.0.0
-python-louvain==0.16
+python-dotenv==1.0.1
 pytorch-lightning==1.3.8
-pytz==2023.3.post1
+pytz==2023.4
 pyu2f==0.1.5
 PyYAML==5.4.1
 quippy-ase==0.9+gitnone
-RASPA2==2.0.4
 requests==2.31.0
 requests-oauthlib==1.3.1
 rsa==4.9
 ruamel.yaml==0.18.5
 ruamel.yaml.clib==0.2.7
-scikit-learn==1.3.2
-scipy==1.10.1
-sentry-sdk==1.39.2
+scikit-learn==1.4.0
+scipy==1.12.0
+sentry-sdk==1.40.0
 setproctitle==1.3.3
 setuptools==69.0.3
 sip==6.7.12
 six==1.16.0
 smmap==5.0.1
-spglib==2.2.0
+spglib==2.3.0
 SQLAlchemy==2.0.25
 structuregraph-helpers==0.0.9
 sympy==1.12
@@ -141,23 +127,20 @@ tensorboard-data-server==0.7.0
 threadpoolctl==3.2.0
 toml==0.10.2
 tomli==2.0.1
-torch==1.11.0
-torch-cluster==1.6.0
-torch-geometric==2.0.4
-torch-scatter==2.0.9
-torch-sparse==0.6.15
-torch-spline-conv==1.2.1
+torch==1.13.1
+torch_geometric==2.4.0
+torch-scatter==2.1.1
+torch-sparse==0.6.17
 torchmetrics==0.7.3
 tornado==6.3.3
 tqdm==4.66.1
 typing_extensions==4.9.0
 tzdata==2023.4
 uncertainties==3.1.7
 unicodedata2==15.1.0
-urllib3==2.1.0
+urllib3==2.2.0
 wandb==0.16.2
 Werkzeug==3.0.1
 wheel==0.42.0
-yacs==0.1.8
 yarl==1.9.4
 zipp==3.17.0