mirror env.yml to requirements.txt

Author: Jake Smith

README.md

@@ -27,7 +27,7 @@ If you find this code useful, please consider referencing our paper:
 
 ## Installation
 
-We recommend using [mamba](https://mamba.readthedocs.io/en/latest/) rather than conda to install the dependencies to increase installation speed. First install `mamba` following the intructions in the [mamba repository](https://mamba.readthedocs.io/en/latest/installation/mamba-installation.html).
+We recommend using [mamba](https://mamba.readthedocs.io/en/latest/) rather than conda to install the dependencies to increase installation speed. First install `mamba` following the intructions in the [mamba repository](https://mamba.readthedocs.io/en/latest/installation/mamba-installation.html). (Note: a `reqirements.txt` mirror of `env.yml` is provided for compatibility with CI/CD; however, we do not recommend building the environment with `pip`.)
 
 
 Install dependencies via `mamba`:

requirements.txt

@@ -0,0 +1,163 @@
+absl-py==2.1.0
+aiohttp==3.9.1
+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
+blinker==1.7.0
+Brotli==1.1.0
+cachetools==5.3.2
+certifi==2023.11.17
+cffi==1.16.0
+charset-normalizer==3.3.2
+click==8.1.7
+colorama==0.4.6
+contourpy==1.1.1
+cryptography==41.0.7
+cycler==0.12.1
+dill==0.3.7
+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-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-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
+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
+mpmath==1.3.0
+msgpack==1.0.7
+multidict==6.0.4
+multiprocess==0.70.15
+munkres==1.1.4
+mypy-extensions==1.0.0
+networkx==3.1
+numba==0.58.1
+numpy==1.24.4
+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
+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
+protobuf==4.24.4
+psutil==5.9.7
+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
+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
+pytorch-lightning==1.3.8
+pytz==2023.3.post1
+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
+setproctitle==1.3.3
+setuptools==69.0.3
+sip==6.7.12
+six==1.16.0
+smmap==5.0.1
+spglib==2.2.0
+SQLAlchemy==2.0.25
+structuregraph-helpers==0.0.9
+sympy==1.12
+tabulate==0.9.0
+tenacity==8.2.3
+tensorboard==2.15.1
+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
+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
+wandb==0.16.2
+Werkzeug==3.0.1
+wheel==0.42.0
+yacs==0.1.8
+yarl==1.9.4
+zipp==3.17.0