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environment.yml
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environment.yml
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name: DFMDock
channels:
- conda-forge
dependencies:
- python=3.10
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- bzip2=1.0.8=h4bc722e_7
- ca-certificates=2024.8.30=hbcca054_0
- ld_impl_linux-64=2.40=hf3520f5_7
- libffi=3.4.2=h7f98852_5
- libgcc=14.1.0=h77fa898_1
- libgcc-ng=14.1.0=h69a702a_1
- libgomp=14.1.0=h77fa898_1
- libnsl=2.0.1=hd590300_0
- libsqlite=3.46.1=hadc24fc_0
- libuuid=2.38.1=h0b41bf4_0
- libxcrypt=4.4.36=hd590300_1
- libzlib=1.3.1=h4ab18f5_1
- ncurses=6.5=he02047a_1
- openssl=3.3.2=hb9d3cd8_0
- pip=24.2=pyh8b19718_1
- python=3.10.14=hd12c33a_0_cpython
- readline=8.2=h8228510_1
- setuptools=74.1.2=pyhd8ed1ab_0
- tk=8.6.13=noxft_h4845f30_101
- tzdata=2024a=h8827d51_1
- wheel=0.44.0=pyhd8ed1ab_0
- xz=5.2.6=h166bdaf_0
- pip:
- aiohappyeyeballs==2.4.0
- aiohttp==3.10.5
- aiosignal==1.3.1
- antlr4-python3-runtime==4.9.3
- async-timeout==4.0.3
- attrs==24.2.0
- biotite==1.0.1
- biotraj==1.2.1
- certifi==2024.8.30
- charset-normalizer==3.3.2
- dm-tree==0.1.8
- einops==0.8.0
- fair-esm==2.0.0
- filelock==3.13.1
- frozenlist==1.4.1
- fsspec==2024.2.0
- hydra-core==1.3.2
- idna==3.10
- jinja2==3.1.3
- lightning==2.4.0
- lightning-utilities==0.11.7
- markupsafe==2.1.5
- mpmath==1.3.0
- msgpack==1.1.0
- multidict==6.1.0
- networkx==3.2.1
- numpy==1.26.3
- nvidia-cublas-cu11==11.11.3.6
- nvidia-cuda-cupti-cu11==11.8.87
- nvidia-cuda-nvrtc-cu11==11.8.89
- nvidia-cuda-runtime-cu11==11.8.89
- nvidia-cudnn-cu11==9.1.0.70
- nvidia-cufft-cu11==10.9.0.58
- nvidia-curand-cu11==10.3.0.86
- nvidia-cusolver-cu11==11.4.1.48
- nvidia-cusparse-cu11==11.7.5.86
- nvidia-nccl-cu11==2.20.5
- nvidia-nvtx-cu11==11.8.86
- omegaconf==2.3.0
- packaging==24.1
- pillow==10.2.0
- psutil==6.0.0
- pyparsing==3.1.4
- pytorch-lightning==2.4.0
- pyyaml==6.0.2
- requests==2.32.3
- scipy==1.14.1
- sympy==1.12
- torch-geometric==2.6.0
- torchmetrics==1.4.2
- tqdm==4.66.5
- triton==3.0.0
- typing-extensions==4.9.0
- urllib3==2.2.3
- yarl==1.11.1