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版本：2024.05

Install Error

关于编译环境​

大部分的安装失败问题，都来源于编译安装环境版本不匹配，或找不到相关环境变量。请先检查下列编译器是否已正确安装，并且版本适配。

我们推荐使用 intel2020版本，cuda/11.8，cmake版本 >= 3.21，gcc 版本 8.n。 PWMLFF中使用的pytorch版本为2.0以上，必须使用 cuda/11.8或更高版本。

对于 intel/2020编译套件，使用了它的 ifort 和 icc 编译器(19.1.3)、mpi(2019)、mkl库(2020)，如果单独加载，请确保版本不低于它们。

您可以通过位于源码根目录的src/check/check_env.sh 脚本检查环境。一个正确的环境如下所示。

1. CUDA version is 11.8.
2. nvcc command exists.
3. ifort version is no less than 19.1, current version is 19.1.
4. MKL library is installed.
5. GCC version is not 8.x, current version is 8.
6. PyTorch is installed.
7. PyTorch version is 2.0 or above, current version is 2.2.

NeighConst.so 编译错误​

错误描述​

在编译 fortran 代码过程中出现如下错误

ifort -O3 least_squares.f90 counts_atom.f90 scan_title.f90 transform_to_upper.f90 \
        find_neighbore00.f90 find_neighbore.f90 find_feature_deepMD2.f90  \
        gen_deepMD2_feature.f90 \
	-o gen_deepMD2_feature.x -mkl
python3 -m numpy.f2py -c -m NeighConst --fcompiler=intelem --compiler=intelem -L/share/app/intel2020ucompilers_and_libraries_2020.4.304/linux/mkl/lib/intel64/ -lmkl_rt NeighConst.f90
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "/data/home/wuxingxing/anaconda3/envs/pwmlff-2024.5/lib/python3.11/site-packages/numpy/f2py/__in__.py", line 5, in <module>
    main()
  File "/data/home/wuxingxing/anaconda3/envs/pwmlff-2024.5/lib/python3.11/site-packages/numpy/f2py/f22e.py", line 766, in main
    run_compile()
  File "/data/home/wuxingxing/anaconda3/envs/pwmlff-2024.5/lib/python3.11/site-packages/numpy/f2py/f22e.py", line 594, in run_compile
    build_backend = f2py_build_generator(backend_key)
                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/data/home/wuxingxing/anaconda3/envs/pwmlff-2024.5/lib/python3.11/site-packages/numpy/f2py/_bkends/__init__.py", line 6, in f2py_build_generator
    from ._distutils import DistutilsBackend
  File "/data/home/wuxingxing/anaconda3/envs/pwmlff-2024.5/lib/python3.11/site-packages/numpy/f2py/_bkends/_distutils.py", line 3, in <module>
    from numpy.distutils.core import setup, Extension
  File "/data/home/wuxingxing/anaconda3/envs/pwmlff-2024.5/lib/python3.11/site-packages/numpy/distuti/core.py", line 24, in <module>
    from numpy.distutils.command import config, config_compiler, \
  File "/data/home/wuxingxing/anaconda3/envs/pwmlff-2024.5/lib/python3.11/site-packages/numpy/distuti/command/config.py", line 19, in <module>
    from numpy.distutils.mingw32ccompiler import generate_manifest
  File "/data/home/wuxingxing/anaconda3/envs/pwmlff-2024.5/lib/python3.11/site-packages/numpy/distuti/mingw32ccompiler.py", line 27, in <module>
    from distutils.msvccompiler import get_build_version as get_build_msvc_version
ModuleNotFoundError: No module named 'distutils.msvccompiler'
make: *** [NeighConst.so] Error 1
make: Leaving directory `/data/home/wuxingxing/codespace/PWMLFF_gpu/src/pre_data/gen_feature'
make: Entering directory `/data/home/wuxingxing/codespace/PWMLFF_gpu/src/pre_data/fit'

错误原因​

该错误出自 setuptools 版本不匹配，一般是版本过高造成的，您需要降低 setuptools，执行如下命令：

# 卸载 setuptools
$ pip uninstall setuptools
# 清除本地缓存
$ pip cache purge
# 重新安装 setuptools
$ pip install setuptools==68.0.0
# 在我们的测试中不高于 68.0.0 即可