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老师同学们好，我在通过pycharm中的终端共聚安装gmxapi一直失败（包括通过pip install gmxapi和从官网下载api后通过pip install "文件路径"）两种方式都失败，已经按照官方手册确认了pip、setuptools 和 wheel等已安装并更新至最新，以下是我使用的版本号等信息
python：3.12（64-bit）
gromacs：gmx2020.6_AVX2_CUDA_win64 论坛社长编译的GPU版本
pycharm：2023.2.5版本
计算机纯小白，搜了一圈也没整明白，特来求助大家，救救孩子吧
以下是输入pip install gmxapi后出现的信息：
Collecting gmxapi
Using cached gmxapi-0.4.2.tar.gz (207 kB)
Installing build dependencies ... done
Getting requirements to build wheel ... done
Preparing metadata (pyproject.toml) ... done
Collecting mpi4py (from gmxapi)
Using cached mpi4py-3.1.5-cp312-cp312-win_amd64.whl.metadata (8.0 kB)
Collecting packaging (from gmxapi)
Using cached packaging-23.2-py3-none-any.whl.metadata (3.2 kB)
Collecting pybind11 (from gmxapi)
Using cached pybind11-2.11.1-py3-none-any.whl.metadata (9.5 kB)
Collecting networkx>=2.0 (from gmxapi)
Using cached networkx-3.2.1-py3-none-any.whl.metadata (5.2 kB)
Requirement already satisfied: numpy>1.7 in c:\pycharm community edition\works\venv\lib\site-packages (from gmxapi) (1.26.2)
Using cached networkx-3.2.1-py3-none-any.whl (1.6 MB)
Using cached mpi4py-3.1.5-cp312-cp312-win_amd64.whl (471 kB)
Using cached packaging-23.2-py3-none-any.whl (53 kB)
Using cached pybind11-2.11.1-py3-none-any.whl (227 kB)
Building wheels for collected packages: gmxapi
Building wheel for gmxapi (pyproject.toml) ... error
error: subprocess-exited-with-error
× Building wheel for gmxapi (pyproject.toml) did not run successfully.
│ exit code: 1
╰─> [127 lines of output]
<string>:74: SetuptoolsDeprecationWarning: Deprecated API usage.
!!
********************************************************************************
As setuptools moves its configuration towards `pyproject.toml`,
`setuptools.config.read_configuration` became deprecated.
For the time being, you can use the `setuptools.config.setupcfg` module
to access a backward compatible API, but this module is provisional
and might be removed in the future.
To read project metadata, consider using
``build.util.project_wheel_metadata`` (https://pypi.org/project/build/).
For simple scenarios, you can also try parsing the file directly
with the help of ``configparser``.
********************************************************************************
!!
running bdist_wheel
running build
running build_py
creating build
creating build\lib.win-amd64-cpython-312
creating build\lib.win-amd64-cpython-312\gmxapi
copying src\gmxapi\abc.py -> build\lib.win-amd64-cpython-312\gmxapi
copying src\gmxapi\commandline.py -> build\lib.win-amd64-cpython-312\gmxapi
copying src\gmxapi\datamodel.py -> build\lib.win-amd64-cpython-312\gmxapi
copying src\gmxapi\exceptions.py -> build\lib.win-amd64-cpython-312\gmxapi
copying src\gmxapi\operation.py -> build\lib.win-amd64-cpython-312\gmxapi
copying src\gmxapi\runtime.py -> build\lib.win-amd64-cpython-312\gmxapi
copying src\gmxapi\testsupport.py -> build\lib.win-amd64-cpython-312\gmxapi
copying src\gmxapi\typing.py -> build\lib.win-amd64-cpython-312\gmxapi
copying src\gmxapi\utility.py -> build\lib.win-amd64-cpython-312\gmxapi
copying src\gmxapi\version.py -> build\lib.win-amd64-cpython-312\gmxapi
copying src\gmxapi\_logging.py -> build\lib.win-amd64-cpython-312\gmxapi
copying src\gmxapi\_transform.py -> build\lib.win-amd64-cpython-312\gmxapi
copying src\gmxapi\__init__.py -> build\lib.win-amd64-cpython-312\gmxapi
creating build\lib.win-amd64-cpython-312\gmxapi\simulation
copying src\gmxapi\simulation\abc.py -> build\lib.win-amd64-cpython-312\gmxapi\simulation
copying src\gmxapi\simulation\context.py -> build\lib.win-amd64-cpython-312\gmxapi\simulation
copying src\gmxapi\simulation\fileio.py -> build\lib.win-amd64-cpython-312\gmxapi\simulation
copying src\gmxapi\simulation\mdrun.py -> build\lib.win-amd64-cpython-312\gmxapi\simulation
copying src\gmxapi\simulation\modify_input.py -> build\lib.win-amd64-cpython-312\gmxapi\simulation
copying src\gmxapi\simulation\read_tpr.py -> build\lib.win-amd64-cpython-312\gmxapi\simulation
copying src\gmxapi\simulation\workflow.py -> build\lib.win-amd64-cpython-312\gmxapi\simulation
copying src\gmxapi\simulation\__init__.py -> build\lib.win-amd64-cpython-312\gmxapi\simulation
running build_ext
thon setuptools script to build and install the gmxapi Python interface.
The `gmxapi` package requires an existing GROMACS installation, version 2020 or higher.
If the usual GROMACS environment variables are detected (such as from sourcing GMXRC),
the corresponding GROMACS installation will be used. Otherwise, provide CMake options
to the Python package installer.
Define ``gmxapi_ROOT`` to the GROMACS installation directory (``-Dgmxapi_ROOT=/path/to/gromacs``).
Help CMake find the GROMACS compiler toolchain with ``-C /path/to/gromacs/share/cmake/gromacs/gromacs-hints.cmake``.
If this script is unable to locate GROMACS as above, it will check for a
GMXTOOLCHAINDIR environment variable, giving the location of a gromacs-toolchain.cmake file.
The toolchain file is not provided by GROMACS 2022 and above, so support for GMXTOOLCHAINDIR
is deprecated.
Example:
GROMACS_DIR=/path/to/gromacs
CMAKE_ARGS="-Dgmxapi_ROOT=$GROMACS_DIR -C $GROMACS_DIR/share/cmake/gromacs/gromacs-hints.cmake"
pip install gmxapi
See https://manual.gromacs.org/current/gmxapi/userguide/install.html for more information.
Traceback (most recent call last):
File "C:\PyCharm Community Edition\works\venv\Lib\site-packages\pip\_vendor\pyproject_hooks\_in_process\_in_process.py", line 353, in <module>
main()
File "C:\PyCharm Community Edition\works\venv\Lib\site-packages\pip\_vendor\pyproject_hooks\_in_process\_in_process.py", line 335, in main
json_out['return_val'] = hook(**hook_input['kwargs'])
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\PyCharm Community Edition\works\venv\Lib\site-packages\pip\_vendor\pyproject_hooks\_in_process\_in_process.py", line 251, in build_wheel
return _build_backend().build_wheel(wheel_directory, config_settings,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\build_meta.py", line 404, in build_wheel
return self._build_with_temp_dir(
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\build_meta.py", line 389, in _build_with_temp_dir
self.run_setup()
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\build_meta.py", line 311, in run_setup
exec(code, locals())
File "<string>", line 415, in <module>
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\__init__.py", line 103, in setup
return distutils.core.setup(**attrs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\_distutils\core.py", line 185, in setup
return run_commands(dist)
^^^^^^^^^^^^^^^^^^
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\_distutils\core.py", line 201, in run_commands
dist.run_commands()
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\_distutils\dist.py", line 969, in run_commands
self.run_command(cmd)
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\dist.py", line 963, in run_command
super().run_command(command)
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\_distutils\dist.py", line 988, in run_command
cmd_obj.run()
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\wheel\bdist_wheel.py", line 368, in run
self.run_command("build")
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\_distutils\cmd.py", line 318, in run_command
self.distribution.run_command(command)
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\dist.py", line 963, in run_command
super().run_command(command)
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\_distutils\dist.py", line 988, in run_command
cmd_obj.run()
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\_distutils\command\build.py", line 131, in run
self.run_command(cmd_name)
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\_distutils\cmd.py", line 318, in run_command
self.distribution.run_command(command)
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\dist.py", line 963, in run_command
super().run_command(command)
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\_distutils\dist.py", line 988, in run_command
cmd_obj.run()
File "<string>", line 232, in run
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\command\build_ext.py", line 88, in run
_build_ext.run(self)
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\_distutils\command\build_ext.py", line 345, in run
self.build_extensions()
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\_distutils\command\build_ext.py", line 467, in build_extensions
self._build_extensions_serial()
File "C:\Users\84039\AppData\Local\Temp\pip-build-env-pz98dn4n\overlay\Lib\site-packages\setuptools\_distutils\command\build_ext.py", line 493, in _build_extensions_serial
self.build_extension(ext)
File "<string>", line 187, in build_extension
File "<string>", line 373, in update_gromacs_client_cmake_args
GmxapiInstallError: Please set a valid gmxapi_ROOT.
[end of output]
note: This error originates from a subprocess, and is likely not a problem with pip.
ERROR: Failed building wheel for gmxapi
Failed to build gmxapi
ERROR: Could not build wheels for gmxapi, which is required to install pyproject.toml-based projects
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发表于 Post on 2023-12-5 11:28:52
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