fix some bugs

Author: xinghd142857

PU_EPP_environment.yml

@@ -0,0 +1,112 @@
+name: PU_EPP
+channels:
+  - pytorch
+  - conda-forge
+  - defaults
+dependencies:
+  - _libgcc_mutex=0.1=conda_forge
+  - _openmp_mutex=4.5=2_kmp_llvm
+  - biopython=1.80=py39hb9d737c_0
+  - blas=1.0=mkl
+  - boost=1.74.0=py39h5472131_5
+  - boost-cpp=1.74.0=h359cf19_5
+  - bottleneck=1.3.5=py39h2ae25f5_1
+  - brotlipy=0.7.0=py39hb9d737c_1004
+  - bzip2=1.0.8=h7f98852_4
+  - ca-certificates=2022.10.11=h06a4308_0
+  - cairo=1.16.0=h19f5f5c_2
+  - certifi=2022.9.24=py39h06a4308_0
+  - cffi=1.14.6=py39he32792d_0
+  - charset-normalizer=2.1.1=pyhd8ed1ab_0
+  - cryptography=37.0.2=py39hd97740a_0
+  - cudatoolkit=11.6.0=hecad31d_10
+  - cycler=0.11.0=pyhd8ed1ab_0
+  - cython=0.29.32=py39h6a678d5_0
+  - expat=2.4.9=h6a678d5_0
+  - ffmpeg=4.3=hf484d3e_0
+  - fontconfig=2.14.1=hc2a2eb6_0
+  - freetype=2.12.1=hca18f0e_0
+  - gensim=4.1.2=py39h295c915_0
+  - glib=2.69.1=h4ff587b_1
+  - gmp=6.2.1=h58526e2_0
+  - gnutls=3.6.13=h85f3911_1
+  - icu=69.1=h9c3ff4c_0
+  - idna=3.4=pyhd8ed1ab_0
+  - intel-openmp=2021.4.0=h06a4308_3561
+  - joblib=1.2.0=pyhd8ed1ab_0
+  - jpeg=9e=h166bdaf_1
+  - kiwisolver=1.4.2=py39h295c915_0
+  - lame=3.100=h7f98852_1001
+  - lcms2=2.12=hddcbb42_0
+  - ld_impl_linux-64=2.38=h1181459_1
+  - libblas=3.9.0=12_linux64_mkl
+  - libcblas=3.9.0=12_linux64_mkl
+  - libffi=3.3=he6710b0_2
+  - libgcc-ng=12.2.0=h65d4601_19
+  - libgfortran-ng=12.2.0=h69a702a_19
+  - libgfortran5=12.2.0=h337968e_19
+  - libiconv=1.17=h166bdaf_0
+  - liblapack=3.9.0=12_linux64_mkl
+  - libpng=1.6.37=h21135ba_2
+  - libstdcxx-ng=11.2.0=h1234567_1
+  - libtiff=4.2.0=hf544144_3
+  - libuuid=2.32.1=h7f98852_1000
+  - libwebp-base=1.2.2=h7f98852_1
+  - libxcb=1.15=h7f8727e_0
+  - libzlib=1.2.13=h166bdaf_4
+  - llvm-openmp=15.0.5=he0ac6c6_0
+  - lz4-c=1.9.3=h9c3ff4c_1
+  - matplotlib-base=3.4.3=py39h2fa2bec_2
+  - mkl=2021.4.0=h06a4308_640
+  - mkl-service=2.4.0=py39h7e14d7c_0
+  - mkl_fft=1.3.1=py39h0c7bc48_1
+  - mkl_random=1.2.2=py39hde0f152_0
+  - ncurses=6.3=h5eee18b_3
+  - nettle=3.6=he412f7d_0
+  - numexpr=2.8.4=py39he184ba9_0
+  - numpy=1.23.4=py39h14f4228_0
+  - numpy-base=1.23.4=py39h31eccc5_0
+  - olefile=0.46=pyh9f0ad1d_1
+  - openh264=2.1.1=h780b84a_0
+  - openjpeg=2.4.0=hb52868f_1
+  - openssl=1.1.1s=h7f8727e_0
+  - packaging=21.3=pyhd8ed1ab_0
+  - pandas=1.4.4=py39h6a678d5_0
+  - pcre=8.45=h9c3ff4c_0
+  - pillow=8.2.0=py39hf95b381_1
+  - pip=22.2.2=py39h06a4308_0
+  - pixman=0.40.0=h36c2ea0_0
+  - pycairo=1.22.0=py39h23c5bb2_0
+  - pycparser=2.21=pyhd8ed1ab_0
+  - pyopenssl=22.0.0=pyhd8ed1ab_1
+  - pyparsing=3.0.9=pyhd8ed1ab_0
+  - pysocks=1.7.1=pyha2e5f31_6
+  - python=3.9.12=h12debd9_1
+  - python-dateutil=2.8.2=pyhd8ed1ab_0
+  - python_abi=3.9=2_cp39
+  - pytorch=1.12.0=py3.9_cuda11.6_cudnn8.3.2_0
+  - pytorch-mutex=1.0=cuda
+  - pytz=2022.6=pyhd8ed1ab_0
+  - rdkit=2022.03.2=py39h89e00b9_0
+  - readline=8.2=h5eee18b_0
+  - reportlab=3.5.68=py39he59360d_1
+  - requests=2.28.1=pyhd8ed1ab_1
+  - scikit-learn=1.0.2=py39h4dfa638_0
+  - scipy=1.8.1=py39he49c0e8_0
+  - setuptools=65.5.0=py39h06a4308_0
+  - six=1.16.0=pyh6c4a22f_0
+  - smart_open=5.2.1=py39h06a4308_0
+  - sqlalchemy=1.3.24=py39hb9d737c_1
+  - sqlite=3.40.0=h5082296_0
+  - threadpoolctl=3.1.0=pyh8a188c0_0
+  - tk=8.6.12=h1ccaba5_0
+  - torchaudio=0.12.0=py39_cu116
+  - torchvision=0.13.0=py39_cu116
+  - tornado=6.2=py39hb9d737c_1
+  - typing_extensions=4.4.0=pyha770c72_0
+  - tzdata=2022f=h04d1e81_0
+  - urllib3=1.26.13=pyhd8ed1ab_0
+  - wheel=0.37.1=pyhd3eb1b0_0
+  - xz=5.2.6=h5eee18b_0
+  - zlib=1.2.13=h166bdaf_4
+  - zstd=1.5.0=ha95c52a_0