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nnpcg_train_run.yml
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name: nnpcg_dev
channels:
- acellera
- pytorch
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- asttokens=2.2.1=pyhd8ed1ab_0
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=pyhd8ed1ab_3
- backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
- blas=1.0=mkl
- brotlipy=0.7.0=py39hb9d737c_1005
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2022.12.7=ha878542_0
- cached-property=1.5.2=hd8ed1ab_1
- cached_property=1.5.2=pyha770c72_1
- certifi=2022.12.7=pyhd8ed1ab_0
- cffi=1.15.1=py39he91dace_3
- charset-normalizer=3.1.0=pyhd8ed1ab_0
- colorama=0.4.6=pyhd8ed1ab_0
- comm=0.1.3=pyhd8ed1ab_0
- cryptography=40.0.1=py39h079d5ae_0
- cuda-cudart=11.7.99=0
- cuda-cupti=11.7.101=0
- cuda-libraries=11.7.1=0
- cuda-nvrtc=11.7.99=0
- cuda-nvtx=11.7.91=0
- cuda-runtime=11.7.1=0
- cudatoolkit=11.7.0=hd8887f6_11
- debugpy=1.6.7=py39h227be39_0
- decorator=5.1.1=pyhd8ed1ab_0
- executing=1.2.0=pyhd8ed1ab_0
- ffmpeg=4.3=hf484d3e_0
- filelock=3.11.0=pyhd8ed1ab_0
- freetype=2.12.1=hca18f0e_1
- gmp=6.2.1=h58526e2_0
- gmpy2=2.1.2=py39h376b7d2_1
- gnutls=3.6.13=h85f3911_1
- h5py=3.8.0=nompi_py39h89bf01e_101
- hdf5=1.14.0=nompi_hb72d44e_103
- icu=72.1=hcb278e6_0
- idna=3.4=pyhd8ed1ab_0
- importlib-metadata=6.3.0=pyha770c72_0
- importlib_metadata=6.3.0=hd8ed1ab_0
- intel-openmp=2021.4.0=h06a4308_3561
- ipykernel=6.22.0=pyh210e3f2_0
- ipython=8.12.0=pyh41d4057_0
- jedi=0.18.2=pyhd8ed1ab_0
- jinja2=3.1.2=pyhd8ed1ab_1
- jpeg=9e=h0b41bf4_3
- jupyter_client=8.1.0=pyhd8ed1ab_0
- jupyter_core=5.3.0=py39hf3d152e_0
- keyutils=1.6.1=h166bdaf_0
- krb5=1.20.1=h81ceb04_0
- lame=3.100=h166bdaf_1003
- lcms2=2.15=hfd0df8a_0
- ld_impl_linux-64=2.40=h41732ed_0
- lerc=4.0.0=h27087fc_0
- libaec=1.0.6=hcb278e6_1
- libcublas=11.10.3.66=0
- libcufft=10.7.2.124=h4fbf590_0
- libcufile=1.6.0.25=0
- libcurand=10.3.2.56=0
- libcurl=7.88.1=hdc1c0ab_1
- libcusolver=11.4.0.1=0
- libcusparse=11.7.4.91=0
- libdeflate=1.17=h0b41bf4_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libffi=3.4.2=h7f98852_5
- libgcc-ng=12.2.0=h65d4601_19
- libgfortran-ng=12.2.0=h69a702a_19
- libgfortran5=12.2.0=h337968e_19
- libhwloc=2.9.0=hd6dc26d_0
- libiconv=1.17=h166bdaf_0
- libnghttp2=1.52.0=h61bc06f_0
- libnpp=11.7.4.75=0
- libnsl=2.0.0=h7f98852_0
- libnvjpeg=11.8.0.2=0
- libpng=1.6.39=h753d276_0
- libsodium=1.0.18=h36c2ea0_1
- libsqlite=3.40.0=h753d276_0
- libssh2=1.10.0=hf14f497_3
- libstdcxx-ng=12.2.0=h46fd767_19
- libtiff=4.5.0=h6adf6a1_2
- libuuid=2.38.1=h0b41bf4_0
- libwebp-base=1.3.0=h0b41bf4_0
- libxcb=1.13=h7f98852_1004
- libxml2=2.10.4=hfdac1af_0
- libzlib=1.2.13=h166bdaf_4
- llvm-openmp=16.0.1=h417c0b6_0
- markupsafe=2.1.2=py39h72bdee0_0
- matplotlib-inline=0.1.6=pyhd8ed1ab_0
- mkl=2021.4.0=h8d4b97c_729
- mkl-service=2.4.0=py39h7e14d7c_0
- mkl_fft=1.3.1=py39h0c7bc48_1
- mkl_random=1.2.2=py39hde0f152_0
- mmtf-python=1.1.3=pyhd8ed1ab_0
- moleculekit=1.6.1=py39h3fd9d12_0
- mpc=1.3.1=hfe3b2da_0
- mpfr=4.2.0=hb012696_0
- mpmath=1.3.0=pyhd8ed1ab_0
- msgpack-python=1.0.5=py39h4b4f3f3_0
- ncurses=6.3=h27087fc_1
- nest-asyncio=1.5.6=pyhd8ed1ab_0
- nettle=3.6=he412f7d_0
- networkx=3.1=pyhd8ed1ab_0
- numpy=1.23.5=py39h14f4228_0
- numpy-base=1.23.5=py39h31eccc5_0
- openh264=2.1.1=h780b84a_0
- openjpeg=2.5.0=hfec8fc6_2
- openssl=3.1.0=h0b41bf4_0
- packaging=23.0=pyhd8ed1ab_0
- pandas=2.0.0=py39h2ad29b5_0
- parmed=4.1.0=py39h227be39_0
- parso=0.8.3=pyhd8ed1ab_0
- pexpect=4.8.0=pyh1a96a4e_2
- pickleshare=0.7.5=py_1003
- pillow=9.4.0=py39h2320bf1_1
- pip=23.0.1=pyhd8ed1ab_0
- platformdirs=3.2.0=pyhd8ed1ab_0
- pooch=1.7.0=pyha770c72_3
- prompt-toolkit=3.0.38=pyha770c72_0
- prompt_toolkit=3.0.38=hd8ed1ab_0
- psutil=5.9.4=py39hb9d737c_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- pycparser=2.21=pyhd8ed1ab_0
- pygments=2.15.0=pyhd8ed1ab_0
- pyopenssl=23.1.1=pyhd8ed1ab_0
- pysocks=1.7.1=pyha2e5f31_6
- python=3.9.16=h2782a2a_0_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-tzdata=2023.3=pyhd8ed1ab_0
- python_abi=3.9=3_cp39
- pytorch=2.0.0=py3.9_cpu_0
- pytorch-cuda=11.7=h778d358_3
- pytorch-mutex=1.0=cpu
- pytz=2023.3=pyhd8ed1ab_0
- pyzmq=25.0.2=py39h0be026e_0
- readline=8.2=h8228510_1
- requests=2.28.2=pyhd8ed1ab_1
- setuptools=67.6.1=pyhd8ed1ab_0
- six=1.16.0=pyh6c4a22f_0
- stack_data=0.6.2=pyhd8ed1ab_0
- sympy=1.11.1=pypyh9d50eac_103
- tbb=2021.8.0=hf52228f_0
- tk=8.6.12=h27826a3_0
- torchvision=0.15.0=py39_cpu
- tornado=6.2=py39hb9d737c_1
- tqdm=4.65.0=pyhd8ed1ab_1
- traitlets=5.9.0=pyhd8ed1ab_0
- typing-extensions=4.5.0=hd8ed1ab_0
- typing_extensions=4.5.0=pyha770c72_0
- tzdata=2023c=h71feb2d_0
- urllib3=1.26.15=pyhd8ed1ab_0
- wcwidth=0.2.6=pyhd8ed1ab_0
- wheel=0.40.0=pyhd8ed1ab_0
- xorg-libxau=1.0.9=h7f98852_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xz=5.2.6=h166bdaf_0
- zeromq=4.3.4=h9c3ff4c_1
- zipp=3.15.0=pyhd8ed1ab_0
- zlib=1.2.13=h166bdaf_4
- zstd=1.5.2=h3eb15da_6
- pip:
- absl-py==1.4.0
- aiohttp==3.8.4
- aiosignal==1.3.1
- antlr4-python3-runtime==4.9.3
- ase==3.22.1
- async-timeout==4.0.2
- attrs==22.2.0
- cachetools==5.3.0
- colorlog==6.7.0
- contourpy==1.0.7
- cycler==0.11.0
- dirsync==2.2.5
- fasteners==0.18
- fonttools==4.39.3
- frozenlist==1.3.3
- fsspec==2023.4.0
- google-auth==2.17.2
- google-auth-oauthlib==1.0.0
- grpcio==1.53.0
- hydra-colorlog==1.2.0
- hydra-core==1.3.2
- importlib-resources==5.12.0
- joblib==1.2.0
- kiwisolver==1.4.4
- lightning-utilities==0.8.0
- markdown==3.4.3
- markdown-it-py==2.2.0
- matplotlib==3.7.1
- matscipy==0.7.0
- mdurl==0.1.2
- multidict==6.0.4
- oauthlib==3.2.2
- omegaconf==2.3.0
- protobuf==4.22.1
- pyasn1==0.4.8
- pyasn1-modules==0.2.8
- pydeprecate==0.3.2
- pyparsing==3.0.9
- pytorch-lightning==1.9.0
- pyyaml==6.0
- requests-oauthlib==1.3.1
- rich==13.3.3
- rsa==4.9
- schnetpack==2.0.1
- scikit-learn==1.2.2
- scipy==1.10.1
- seaborn==0.12.2
- tensorboard==2.12.1
- tensorboard-data-server==0.7.0
- tensorboard-plugin-wit==1.8.1
- threadpoolctl==3.1.0
- torch-cluster==1.6.1
- torch-ema==0.3
- torch-geometric==2.3.0
- torch-scatter==2.1.1
- torchaudio==2.0.1
- torchmd==0.0.2
- torchmd-cg==0.0.2
- torchmetrics==0.11.4
- werkzeug==2.2.3
- yarl==1.8.2