Unable to install SSCHA with ERROR: python setup.py egg_info did not run successfully / ERROR:metadata-generation-failed

[fengjiajia2023]

Dear developers,

I'm trying to install SSCHA on my CentOS (Intel-based) by Anaconda, as instructed in https://sscha.eu/download/, but when I enter "pip install cellconstructor python-sscha tdscha" the following error occurs:

---

(sscha) [****@Node1 SSCHA]$ pip install cellconstructor python-sscha tdscha
Collecting cellconstructor
Using cached CellConstructor-1.4.1.tar.gz (324 kB)
Preparing metadata (setup.py) ... error
error: subprocess-exited-with-error

× python setup.py egg_info did not run successfully.
│ exit code: 1
╰─> [23 lines of output]
/tmp/pip-install-trj73hgt/cellconstructor_6199f7d830374bb5b949ad8d141f2dd8/setup.py:1: DeprecationWarning:

    `numpy.distutils` is deprecated since NumPy 1.23.0, as a result
    of the deprecation of `distutils` itself. It will be removed for
    Python >= 3.12. For older Python versions it will remain present.
    It is recommended to use `setuptools < 60.0` for those Python versions.
    For more details, see:
      https://numpy.org/devdocs/reference/distutils_status_migration.html
  
  
    from numpy.distutils.core import setup, Extension
  Traceback (most recent call last):
    File "<string>", line 2, in <module>
    File "<pip-setuptools-caller>", line 34, in <module>
    File "/tmp/pip-install-trj73hgt/cellconstructor_6199f7d830374bb5b949ad8d141f2dd8/setup.py", line 1, in <module>
      from numpy.distutils.core import setup, Extension
    File "/home/ncp/anaconda3/envs/sscha/lib/python3.11/site-packages/numpy/distutils/core.py", line 24, in <module>
      from numpy.distutils.command import config, config_compiler, \
    File "/home/ncp/anaconda3/envs/sscha/lib/python3.11/site-packages/numpy/distutils/command/config.py", line 19, in <module>
      from numpy.distutils.mingw32ccompiler import generate_manifest
    File "/home/ncp/anaconda3/envs/sscha/lib/python3.11/site-packages/numpy/distutils/mingw32ccompiler.py", line 28, in <module>
      from distutils.msvccompiler import get_build_version as get_build_msvc_version
  ModuleNotFoundError: No module named 'distutils.msvccompiler'
  [end of output]

note: This error originates from a subprocess, and is likely not a problem with pip.
error: metadata-generation-failed

× Encountered error while generating package metadata.
╰─> See above for output.

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

---

The python version is 3.11.11 and numpy version is 1.23.5,
Also, I tried with other versions of numpy and python but still filed to install.

I appreciate your support.

Best regards,
Jiajia

[mesonepigreco]

Hi, this is most likely a mismatch in the setuptools version, try running

pip install --force-reinstall setuptools==64

And then try to run again

pip install cellconstructor python-sscha tdscha

[fengjiajia2023]

Thans for the help, the SSCHA installed successfully.

But when I contine to ‘3. Install qe-5.1.0_elph’，after 'configure: succes', and press ''make all' , another error show:

/home/ncp/anaconda3/envs/sscha/bin/x86_64-conda-linux-gnu-ld: unrecognized option '-Wl,-O2'
/home/ncp/anaconda3/envs/sscha/bin/x86_64-conda-linux-gnu-ld: use the --help option for usage information
make[2]: *** [iotk_print_kinds.x] error 1
make[2]: Exit directory “/home/ncp/soft/SSCHA/qe-5.1.0_elph/S3DE/iotk/src”
make[1]: *** [libiotk] error 2
make[1]: Exit directory“/home/ncp/soft/SSCHA/qe-5.1.0_elph/install”
make: *** [libiotk] error 2

The error seems from line 98 in make.sys of qe-5.1.0_elph, which is :

LDFLAGS = -Wl,-O2 -Wl,--sort-common -Wl,--as-needed -Wl,-z,relro -Wl,-z,now -Wl,--disable-new-dtags -Wl,--gc-sections -Wl,--allow-shlib-undefined -Wl,-rpath,/home/ncp/anaconda3/envs/sscha/lib -Wl,-rpath-link,/home/ncp/anaconda3/envs/sscha/lib -L/home/ncp/anaconda3/envs/sscha/lib

I try several types within the usage of 'LDFLAGS', but all failed.
Could you please give me some suggestions of the problem?

Thanks!

Jiajia

[mesonepigreco]

The qe-5.1.0_elph is needed only for the final part of the anharmonic superconductive calculation, you can go on without it for most of the work. It is not needed for the SSCHA calculation.

@ionerrea @DjordjeDangic @rafbianco
Are you familiar with this error?

The compilation is using the anaconda compiler (anaconda3/envs/sscha/bin/x86_64-conda-linux-gnu-ld). It could be an issue related to the anaconda compiler.
You can try to compile qe-5.1.0_elph outside the anaconda sscha environment, maybe it works (or replace in the make.sys the compiler and the link path of the default gfortran compiler).
You can also install it on a cluster.

[fengjiajia2023]

Thans for the help, the qe-5.1.0_elph compile successfully in a new anaconda environment which is clean and without any additional package.

Thanks!
Jiajia