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gcorso / DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
https://arxiv.org/abs/2210.01776
MIT License
1.11k stars 266 forks source link

cannot set up the environment #121

Closed stzhangjie closed 1 year ago

stzhangjie commented 1 year ago

When I set up the environment, in the final step as below, the error happens.

the final step, pip install 'openfold @ git+https://github.com/aqlaboratory/openfold.git@4b41059694619831a7db195b7e0988fc4ff3a307'

error message：

(diffdock_yml) zhangjie@zhangjie-OptiPlex-5080:~/7exp/DiffDock$ pip install 'openfold @ git+https://github.com/aqlaboratory/openfold.git@4b41059694619831a7db195b7e0988fc4ff3a307' Collecting openfold@ git+https://github.com/aqlaboratory/openfold.git@4b41059694619831a7db195b7e0988fc4ff3a307 Cloning https://github.com/aqlaboratory/openfold.git (to revision 4b41059694619831a7db195b7e0988fc4ff3a307) to /tmp/pip-install-vlqniyj9/openfold_f97a153c26fb4c1ab918c9822f7d6446 Running command git clone --filter=blob:none --quiet https://github.com/aqlaboratory/openfold.git /tmp/pip-install-vlqniyj9/openfold_f97a153c26fb4c1ab918c9822f7d6446 Running command git rev-parse -q --verify 'sha^4b41059694619831a7db195b7e0988fc4ff3a307' Running command git fetch -q https://github.com/aqlaboratory/openfold.git 4b41059694619831a7db195b7e0988fc4ff3a307 Running command git checkout -q 4b41059694619831a7db195b7e0988fc4ff3a307 Resolved https://github.com/aqlaboratory/openfold.git to commit 4b41059694619831a7db195b7e0988fc4ff3a307 Preparing metadata (setup.py) ... done Building wheels for collected packages: openfold Building wheel for openfold (setup.py) ... error error: subprocess-exited-with-error

× python setup.py bdist_wheel did not run successfully. │ exit code: 1 ╰─> [163 lines of output] running bdist_wheel running build running build_py creating build creating build/lib.linux-x86_64-cpython-39 creating build/lib.linux-x86_64-cpython-39/openfold copying openfold/config.py -> build/lib.linux-x86_64-cpython-39/openfold copying openfold/init.py -> build/lib.linux-x86_64-cpython-39/openfold creating build/lib.linux-x86_64-cpython-39/openfold/np copying openfold/np/residue_constants.py -> build/lib.linux-x86_64-cpython-39/openfold/np copying openfold/np/init.py -> build/lib.linux-x86_64-cpython-39/openfold/np copying openfold/np/protein.py -> build/lib.linux-x86_64-cpython-39/openfold/np creating build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/import_weights.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/superimposition.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/callbacks.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/trace_utils.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/lr_schedulers.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/logger.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/validation_metrics.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/init.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/argparse.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/tensor_utils.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/loss.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/rigid_utils.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/feats.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/checkpointing.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/suppress_output.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/seed.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/chunk_utils.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/exponential_moving_average.py -> build/lib.linux-x86_64-cpython-39/openfold/utils creating build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/msa.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/structure_module.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/triangular_attention.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/heads.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/dropout.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/init.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/evoformer.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/model.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/outer_product_mean.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/pair_transition.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/template.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/embedders.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/primitives.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/torchscript.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/triangular_multiplicative_update.py -> build/lib.linux-x86_64-cpython-39/openfold/model creating build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/mmcif_parsing.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/input_pipeline.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/templates.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/parsers.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/feature_pipeline.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/init.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/errors.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/data_transforms.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/data_pipeline.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/data_modules.py -> build/lib.linux-x86_64-cpython-39/openfold/data creating build/lib.linux-x86_64-cpython-39/openfold/resources copying openfold/resources/init.py -> build/lib.linux-x86_64-cpython-39/openfold/resources creating build/lib.linux-x86_64-cpython-39/openfold/np/relax copying openfold/np/relax/utils.py -> build/lib.linux-x86_64-cpython-39/openfold/np/relax copying openfold/np/relax/amber_minimize.py -> build/lib.linux-x86_64-cpython-39/openfold/np/relax copying openfold/np/relax/init.py -> build/lib.linux-x86_64-cpython-39/openfold/np/relax copying openfold/np/relax/cleanup.py -> build/lib.linux-x86_64-cpython-39/openfold/np/relax copying openfold/np/relax/relax.py -> build/lib.linux-x86_64-cpython-39/openfold/np/relax creating build/lib.linux-x86_64-cpython-39/openfold/utils/kernel copying openfold/utils/kernel/attention_core.py -> build/lib.linux-x86_64-cpython-39/openfold/utils/kernel copying openfold/utils/kernel/init.py -> build/lib.linux-x86_64-cpython-39/openfold/utils/kernel creating build/lib.linux-x86_64-cpython-39/openfold/data/tools copying openfold/data/tools/utils.py -> build/lib.linux-x86_64-cpython-39/openfold/data/tools copying openfold/data/tools/kalign.py -> build/lib.linux-x86_64-cpython-39/openfold/data/tools copying openfold/data/tools/init.py -> build/lib.linux-x86_64-cpython-39/openfold/data/tools copying openfold/data/tools/hhblits.py -> build/lib.linux-x86_64-cpython-39/openfold/data/tools copying openfold/data/tools/jackhmmer.py -> build/lib.linux-x86_64-cpython-39/openfold/data/tools copying openfold/data/tools/hhsearch.py -> build/lib.linux-x86_64-cpython-39/openfold/data/tools running egg_info creating openfold.egg-info writing openfold.egg-info/PKG-INFO writing dependency_links to openfold.egg-info/dependency_links.txt writing top-level names to openfold.egg-info/top_level.txt writing manifest file 'openfold.egg-info/SOURCES.txt' reading manifest file 'openfold.egg-info/SOURCES.txt' adding license file 'LICENSE' writing manifest file 'openfold.egg-info/SOURCES.txt' /home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/command/build_py.py:153: SetuptoolsDeprecationWarning: Installing 'openfold.utils.kernel.csrc' as data is deprecated, please list it in packages. !!

      ############################
      # Package would be ignored #
      ############################
      Python recognizes 'openfold.utils.kernel.csrc' as an importable package,
      but it is not listed in the `packages` configuration of setuptools.

      'openfold.utils.kernel.csrc' has been automatically added to the distribution only
      because it may contain data files, but this behavior is likely to change
      in future versions of setuptools (and therefore is considered deprecated).

      Please make sure that 'openfold.utils.kernel.csrc' is included as a package by using
      the `packages` configuration field or the proper discovery methods
      (for example by using `find_namespace_packages(...)`/`find_namespace:`
      instead of `find_packages(...)`/`find:`).

      You can read more about "package discovery" and "data files" on setuptools
      documentation page.

  !!

    check.warn(importable)
  creating build/lib.linux-x86_64-cpython-39/openfold/utils/kernel/csrc
  copying openfold/utils/kernel/csrc/compat.h -> build/lib.linux-x86_64-cpython-39/openfold/utils/kernel/csrc
  copying openfold/utils/kernel/csrc/softmax_cuda_kernel.cu -> build/lib.linux-x86_64-cpython-39/openfold/utils/kernel/csrc
  copying openfold/utils/kernel/csrc/softmax_cuda.cpp -> build/lib.linux-x86_64-cpython-39/openfold/utils/kernel/csrc
  running build_ext
  Traceback (most recent call last):
    File "<string>", line 2, in <module>
    File "<pip-setuptools-caller>", line 34, in <module>
    File "/tmp/pip-install-vlqniyj9/openfold_f97a153c26fb4c1ab918c9822f7d6446/setup.py", line 74, in <module>
      setup(
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/__init__.py", line 87, in setup
      return distutils.core.setup(**attrs)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/core.py", line 185, in setup
      return run_commands(dist)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/core.py", line 201, in run_commands
      dist.run_commands()
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/dist.py", line 973, in run_commands
      self.run_command(cmd)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/dist.py", line 1217, in run_command
      super().run_command(command)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/dist.py", line 992, in run_command
      cmd_obj.run()
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/wheel/bdist_wheel.py", line 299, in run
      self.run_command('build')
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/cmd.py", line 319, in run_command
      self.distribution.run_command(command)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/dist.py", line 1217, in run_command
      super().run_command(command)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/dist.py", line 992, in run_command
      cmd_obj.run()
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/command/build.py", line 24, in run
      super().run()
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/command/build.py", line 132, in run
      self.run_command(cmd_name)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/cmd.py", line 319, in run_command
      self.distribution.run_command(command)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/dist.py", line 1217, in run_command
      super().run_command(command)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/dist.py", line 992, in run_command
      cmd_obj.run()
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/command/build_ext.py", line 79, in run
      _build_ext.run(self)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/command/build_ext.py", line 346, in run
      self.build_extensions()
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/torch/utils/cpp_extension.py", line 434, in build_extensions
      self._check_cuda_version(compiler_name, compiler_version)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/torch/utils/cpp_extension.py", line 812, in _check_cuda_version
      raise RuntimeError(CUDA_MISMATCH_MESSAGE.format(cuda_str_version, torch.version.cuda))
  RuntimeError:
  The detected CUDA version (12.1) mismatches the version that was used to compile
  PyTorch (11.3). Please make sure to use the same CUDA versions.

  [end of output]

note: This error originates from a subprocess, and is likely not a problem with pip. ERROR: Failed building wheel for openfold Running setup.py clean for openfold Failed to build openfold Installing collected packages: openfold Running setup.py install for openfold ... error error: subprocess-exited-with-error

× Running setup.py install for openfold did not run successfully. │ exit code: 1 ╰─> [165 lines of output] running install /home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/command/install.py:34: SetuptoolsDeprecationWarning: setup.py install is deprecated. Use build and pip and other standards-based tools. warnings.warn( running build running build_py creating build creating build/lib.linux-x86_64-cpython-39 creating build/lib.linux-x86_64-cpython-39/openfold copying openfold/config.py -> build/lib.linux-x86_64-cpython-39/openfold copying openfold/init.py -> build/lib.linux-x86_64-cpython-39/openfold creating build/lib.linux-x86_64-cpython-39/openfold/np copying openfold/np/residue_constants.py -> build/lib.linux-x86_64-cpython-39/openfold/np copying openfold/np/init.py -> build/lib.linux-x86_64-cpython-39/openfold/np copying openfold/np/protein.py -> build/lib.linux-x86_64-cpython-39/openfold/np creating build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/import_weights.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/superimposition.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/callbacks.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/trace_utils.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/lr_schedulers.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/logger.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/validation_metrics.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/init.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/argparse.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/tensor_utils.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/loss.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/rigid_utils.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/feats.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/checkpointing.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/suppress_output.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/seed.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/chunk_utils.py -> build/lib.linux-x86_64-cpython-39/openfold/utils copying openfold/utils/exponential_moving_average.py -> build/lib.linux-x86_64-cpython-39/openfold/utils creating build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/msa.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/structure_module.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/triangular_attention.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/heads.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/dropout.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/init.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/evoformer.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/model.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/outer_product_mean.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/pair_transition.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/template.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/embedders.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/primitives.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/torchscript.py -> build/lib.linux-x86_64-cpython-39/openfold/model copying openfold/model/triangular_multiplicative_update.py -> build/lib.linux-x86_64-cpython-39/openfold/model creating build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/mmcif_parsing.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/input_pipeline.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/templates.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/parsers.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/feature_pipeline.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/init.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/errors.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/data_transforms.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/data_pipeline.py -> build/lib.linux-x86_64-cpython-39/openfold/data copying openfold/data/data_modules.py -> build/lib.linux-x86_64-cpython-39/openfold/data creating build/lib.linux-x86_64-cpython-39/openfold/resources copying openfold/resources/init.py -> build/lib.linux-x86_64-cpython-39/openfold/resources creating build/lib.linux-x86_64-cpython-39/openfold/np/relax copying openfold/np/relax/utils.py -> build/lib.linux-x86_64-cpython-39/openfold/np/relax copying openfold/np/relax/amber_minimize.py -> build/lib.linux-x86_64-cpython-39/openfold/np/relax copying openfold/np/relax/init.py -> build/lib.linux-x86_64-cpython-39/openfold/np/relax copying openfold/np/relax/cleanup.py -> build/lib.linux-x86_64-cpython-39/openfold/np/relax copying openfold/np/relax/relax.py -> build/lib.linux-x86_64-cpython-39/openfold/np/relax creating build/lib.linux-x86_64-cpython-39/openfold/utils/kernel copying openfold/utils/kernel/attention_core.py -> build/lib.linux-x86_64-cpython-39/openfold/utils/kernel copying openfold/utils/kernel/init.py -> build/lib.linux-x86_64-cpython-39/openfold/utils/kernel creating build/lib.linux-x86_64-cpython-39/openfold/data/tools copying openfold/data/tools/utils.py -> build/lib.linux-x86_64-cpython-39/openfold/data/tools copying openfold/data/tools/kalign.py -> build/lib.linux-x86_64-cpython-39/openfold/data/tools copying openfold/data/tools/init.py -> build/lib.linux-x86_64-cpython-39/openfold/data/tools copying openfold/data/tools/hhblits.py -> build/lib.linux-x86_64-cpython-39/openfold/data/tools copying openfold/data/tools/jackhmmer.py -> build/lib.linux-x86_64-cpython-39/openfold/data/tools copying openfold/data/tools/hhsearch.py -> build/lib.linux-x86_64-cpython-39/openfold/data/tools running egg_info writing openfold.egg-info/PKG-INFO writing dependency_links to openfold.egg-info/dependency_links.txt writing top-level names to openfold.egg-info/top_level.txt reading manifest file 'openfold.egg-info/SOURCES.txt' adding license file 'LICENSE' writing manifest file 'openfold.egg-info/SOURCES.txt' /home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/command/build_py.py:153: SetuptoolsDeprecationWarning: Installing 'openfold.utils.kernel.csrc' as data is deprecated, please list it in packages. !!

      ############################
      # Package would be ignored #
      ############################
      Python recognizes 'openfold.utils.kernel.csrc' as an importable package,
      but it is not listed in the `packages` configuration of setuptools.

      'openfold.utils.kernel.csrc' has been automatically added to the distribution only
      because it may contain data files, but this behavior is likely to change
      in future versions of setuptools (and therefore is considered deprecated).

      Please make sure that 'openfold.utils.kernel.csrc' is included as a package by using
      the `packages` configuration field or the proper discovery methods
      (for example by using `find_namespace_packages(...)`/`find_namespace:`
      instead of `find_packages(...)`/`find:`).

      You can read more about "package discovery" and "data files" on setuptools
      documentation page.

  !!

    check.warn(importable)
  creating build/lib.linux-x86_64-cpython-39/openfold/utils/kernel/csrc
  copying openfold/utils/kernel/csrc/compat.h -> build/lib.linux-x86_64-cpython-39/openfold/utils/kernel/csrc
  copying openfold/utils/kernel/csrc/softmax_cuda_kernel.cu -> build/lib.linux-x86_64-cpython-39/openfold/utils/kernel/csrc
  copying openfold/utils/kernel/csrc/softmax_cuda.cpp -> build/lib.linux-x86_64-cpython-39/openfold/utils/kernel/csrc
  running build_ext
  Traceback (most recent call last):
    File "<string>", line 2, in <module>
    File "<pip-setuptools-caller>", line 34, in <module>
    File "/tmp/pip-install-vlqniyj9/openfold_f97a153c26fb4c1ab918c9822f7d6446/setup.py", line 74, in <module>
      setup(
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/__init__.py", line 87, in setup
      return distutils.core.setup(**attrs)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/core.py", line 185, in setup
      return run_commands(dist)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/core.py", line 201, in run_commands
      dist.run_commands()
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/dist.py", line 973, in run_commands
      self.run_command(cmd)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/dist.py", line 1217, in run_command
      super().run_command(command)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/dist.py", line 992, in run_command
      cmd_obj.run()
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/command/install.py", line 68, in run
      return orig.install.run(self)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/command/install.py", line 692, in run
      self.run_command('build')
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/cmd.py", line 319, in run_command
      self.distribution.run_command(command)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/dist.py", line 1217, in run_command
      super().run_command(command)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/dist.py", line 992, in run_command
      cmd_obj.run()
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/command/build.py", line 24, in run
      super().run()
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/command/build.py", line 132, in run
      self.run_command(cmd_name)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/cmd.py", line 319, in run_command
      self.distribution.run_command(command)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/dist.py", line 1217, in run_command
      super().run_command(command)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/dist.py", line 992, in run_command
      cmd_obj.run()
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/command/build_ext.py", line 79, in run
      _build_ext.run(self)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/setuptools/_distutils/command/build_ext.py", line 346, in run
      self.build_extensions()
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/torch/utils/cpp_extension.py", line 434, in build_extensions
      self._check_cuda_version(compiler_name, compiler_version)
    File "/home/zhangjie/anaconda3/envs/diffdock_yml/lib/python3.9/site-packages/torch/utils/cpp_extension.py", line 812, in _check_cuda_version
      raise RuntimeError(CUDA_MISMATCH_MESSAGE.format(cuda_str_version, torch.version.cuda))
  RuntimeError:
  The detected CUDA version (12.1) mismatches the version that was used to compile
  PyTorch (11.3). Please make sure to use the same CUDA versions.

  [end of output]

note: This error originates from a subprocess, and is likely not a problem with pip. error: legacy-install-failure

× Encountered error while trying to install package. ╰─> openfold

note: This is an issue with the package mentioned above, not pip. hint: See above for output from the failure.

And this is my CUDA version: hint: See above for output from the failure. (diffdock_yml) zhangjie@zhangjie-OptiPlex-5080:~/7exp/DiffDock$ conda list | grep torch ffmpeg 4.3 hf484d3e_0 pytorch pytorch 1.12.1 py3.9_cuda11.3_cudnn8.3.2_0 pytorch pytorch-cuda 11.7 h778d358_5 pytorch pytorch-lightning 2.0.2 pypi_0 pypi pytorch-mutex 1.0 cuda pytorch torch-cluster 1.6.1+pt113cu117 pypi_0 pypi torch-geometric 2.1.0.post1 pypi_0 pypi torch-scatter 2.1.1+pt113cu117 pypi_0 pypi torch-sparse 0.6.17+pt113cu117 pypi_0 pypi torch-spline-conv 1.2.2+pt113cu117 pypi_0 pypi torchaudio 0.12.1 py39_cu113 pytorch torchmetrics 0.11.4 pypi_0 pypi torchvision 0.13.1 py39_cu113 pytorch

evancollins1 commented 1 year ago

Any update on this? I am having a similar problem.