Revert "test removing .yml file and whl files"

This reverts commit 585439129898a7608149e703fa27403cc4aa2e52.

environment.yml

@@ -0,0 +1,102 @@
+name: diffdock
+channels:
+  - pytorch
+  - defaults
+dependencies:
+  - blas=1.0
+  - brotlipy=0.7.0
+  - bzip2=1.0.8
+  - ca-certificates=2022.07.19
+  - certifi=2022.9.14
+  - cffi=1.15.1
+  - charset-normalizer=2.0.4
+  - cryptography=37.0.1
+  - ffmpeg=4.3
+  - freetype=2.11.0
+  - gettext=0.21.0
+  - giflib=5.2.1
+  - gmp=6.2.1
+  - gnutls=3.6.15
+  - icu=58.2
+  - idna=3.3
+  - intel-openmp=2021.4.0
+  - jpeg=9e
+  - lame=3.100
+  - lcms2=2.12
+  - lerc=3.0
+  - libcxx=14.0.6
+  - libdeflate=1.8
+  - libffi=3.3
+  - libiconv=1.16
+  - libidn2=2.3.2
+  - libpng=1.6.37
+  - libtasn1=4.16.0
+  - libtiff=4.4.0
+  - libunistring=0.9.10
+  - libwebp=1.2.2
+  - libwebp-base=1.2.2
+  - libxml2=2.9.14
+  - llvm-openmp=14.0.6
+  - lz4-c=1.9.3
+  - mkl=2021.4.0
+  - mkl-service=2.4.0
+  - mkl_fft=1.3.1
+  - mkl_random=1.2.2
+  - ncurses=6.3
+  - nettle=3.7.3
+  - numpy=1.23.1
+  - numpy-base=1.23.1
+  - openh264=2.1.1
+  - openssl=1.1.1q
+  - pillow=9.2.0
+  - pip=22.2.2
+  - pycparser=2.21
+  - pyopenssl=22.0.0
+  - pysocks=1.7.1
+  - python=3.9.13
+  - pytorch=1.12.1
+  - readline=8.1.2
+  - requests=2.28.1
+  - setuptools=63.4.1
+  - six=1.16.0
+  - sqlite=3.39.3
+  - tk=8.6.12
+  - torchaudio=0.12.1
+  - torchvision=0.13.1
+  - typing_extensions=4.3.0
+  - tzdata=2022c
+  - urllib3=1.26.11
+  - wheel=0.37.1
+  - xz=5.2.6
+  - zlib=1.2.12
+  - zstd=1.5.2
+  - pip:
+    - biopandas==0.4.1
+    - biopython==1.79
+    - e3nn==0.5.0
+    - jinja2==3.1.2
+    - joblib==1.2.0
+    - markupsafe==2.1.1
+    - mpmath==1.2.1
+    - networkx==2.8.7
+    - opt-einsum==3.3.0
+    - opt-einsum-fx==0.1.4
+    - packaging==21.3
+    - pandas==1.5.0
+    - pyaml==21.10.1
+    - pyparsing==3.0.9
+    - python-dateutil==2.8.2
+    - pytz==2022.4
+    - pyyaml==6.0
+    - rdkit-pypi==2022.3.5
+    - scikit-learn==1.1.2
+    - scipy==1.9.1
+    - spyrmsd==0.5.2
+    - sympy==1.11.1
+    - threadpoolctl==3.1.0
+    - torch-cluster==1.6.0
+    - torch-geometric==2.1.0.post1
+    - torch-scatter==2.0.9
+    - torch-sparse==0.6.15
+    - torch-spline-conv==1.2.1
+    - tqdm==4.64.1

requirements.txt

@@ -1,6 +1,6 @@
 git+https://github.com/pyg-team/pytorch_geometric.git@2.1.0
-# https://data.pyg.org/whl/torch-1.12.0%2Bcu113/torch_scatter-2.1.0%2Bpt112cu113-cp310-cp310-linux_x86_64.whl
-# https://data.pyg.org/whl/torch-1.12.0%2Bcu113/torch_sparse-0.6.16%2Bpt112cu113-cp310-cp310-linux_x86_64.whl
-# https://data.pyg.org/whl/torch-1.12.0%2Bcu113/torch_cluster-1.6.0%2Bpt112cu113-cp310-cp310-linux_x86_64.whl
-# https://data.pyg.org/whl/torch-1.12.0%2Bcu113/torch_spline_conv-1.2.1%2Bpt112cu113-cp310-cp310-linux_x86_64.whl
-# -f https://data.pyg.org/whl/torch-1.12.1+cu113.html
+https://data.pyg.org/whl/torch-1.12.0%2Bcu113/torch_scatter-2.1.0%2Bpt112cu113-cp310-cp310-linux_x86_64.whl
+https://data.pyg.org/whl/torch-1.12.0%2Bcu113/torch_sparse-0.6.16%2Bpt112cu113-cp310-cp310-linux_x86_64.whl
+https://data.pyg.org/whl/torch-1.12.0%2Bcu113/torch_cluster-1.6.0%2Bpt112cu113-cp310-cp310-linux_x86_64.whl
+https://data.pyg.org/whl/torch-1.12.0%2Bcu113/torch_spline_conv-1.2.1%2Bpt112cu113-cp310-cp310-linux_x86_64.whl
+-f https://data.pyg.org/whl/torch-1.12.1+cu113.html