Re: [Phonopy-users] Manual build error
Brought to you by:
atztogo
Menu
▾
▴
Re: [Phonopy-users] Manual build error
|
From: Atsushi T. <atz...@gm...> - 2024-12-19 22:40:20
|
Hi, > forces are collected by phono3py package using the code for calculators in phonopy.interface module? Yes. Treatment of physical units is tricky. Let me know if you need help. Togo On Fri, Dec 20, 2024 at 7:23 AM Eugene <rog...@ho...> wrote: > > Hi Togo, > > It sound much easier than I expected. I studied the code briefly and can > you please kindly confirm that forces are collected by phono3py package > using the code for calculators in phonopy.interface module? > > Thank you, > Eugene > > p.s. CP2K is a very powerful package. Recently we implemented Hyper > Raman spectra calculations for amorphous system using hybrid functional > approximation, which is really resource demanding calculations, > therefore CP2K support in PHONO3PY can be very useful. I will make PR > when/if finish (should take some time for coding and testing + docs) if > you don't mind. > > On 12/19/24 11:44, Atsushi Togo wrote: > > Hi, > > > > I have no idea about cp2k. So I can't make it because I can't test it. > > But if the cp2k interface for phonopy is working, it should not be > > difficult to make the interface for phono3py, see > > https://github.com/phonopy/phono3py/blob/develop/phono3py/interface/calculator.py > > . > > > > Probably its interface + test, example, doc/interfaces.md are needed. > > > > Togo > > > > On Thu, Dec 19, 2024 at 5:15 PM Eugene <rog...@ho...> wrote: > >> Dear Togo, > >> > >> I think the problem was due to I made git pull in older local repository copy and didn't run git checkout master. The fresh git clone followed by git checkout do the job. Still snapshot traballs failed to compile without PKG-INFO file grabbed from pip's repository tarball. Life is not easy ^_^. Anyway, fresh git clone + checkout works fine. Thank you for support. > >> > >> Best, > >> Eugene > >> > >> p.s. Can we discuss about adding CP2K force constants calculator in phonop3py? Should I make an issue in github? > >> > >> > >> > >> On 12/19/24 03:57, Atsushi Togo wrote: > >> > >> Hi, > >> > >> The difference between pypi package and git repository is the files > >> that are contained, and the pypi package contains less files. > >> > >> So one possible reason is that some files only in the git repository > >> interfere with the pip install. Do you get the error after removing > >> the following two files? > >> > >> requirements.txt > >> dev-requirements.txt > >> > >> Another possible reason is the pip version and packages installed > >> during the process of "pip install , -vvv". In my install log on > >> macOS, > >> > >> Successfully installed exceptiongroup-1.2.2 nanobind-2.4.0 > >> numpy-2.0.2 packaging-24.2 pa > >> thspec-0.12.1 scikit-build-core-0.10.7 tomli-2.2.1 > >> > >> I used conda-forge, > >> > >> % conda create -n phonopy > >> % conda install "python=3.9" > >> % git clone https://github.com/phonopy/phonopy.git > >> % cd phonopy > >> % pip install . -vvv|& tee log > >> > >> Togo > >> > >> On Thu, Dec 19, 2024 at 7:52 AM Eugene <rog...@ho...> wrote: > >> > >> Hi, > >> > >> The pip building system is a bit complicated for me. I got the errors > >> when grab the sources from github, I tried both current snapshot ad > >> versions 2.30-2.33. All fails with the same error when running the > >> command inside local copy of repository: > >> > >> pip install . > >> > >> But source files downloaded from pypi.org repository > >> (https://files.pythonhosted.org/packages/bc/05/d5febb69dfdcaf29de1256657fb43a0b5669c6e4da39460ec497f7a0fb3e/phonopy-2.33.3.tar.gz) > >> compiled just fine. I found that the extra file PKG-INFO do the job. > >> > >> The error in compilation reports: > >> > >> Make sure you're either building from a fully intact git repository or > >> PyPI tarballs. Most other sources (such as GitHub's tarballs, a git > >> checkout without the .git folder) don't contain the necessary metadata > >> and will not work. > >> > >> And I do confirm that the GitHub's tarballs fails to compile without > >> PKG-INFO file in the directory with source files. Do you really able to > >> perform compilation without this extra file? Is it something special in > >> my workstation configuration? I'm using pip for python version 3.9 which > >> shipped with Almalinux 9 distro, I don't use anaconda environment. > >> > >> Sincerely, > >> Eugene > >> > >> On 12/18/24 14:26, Atsushi Togo wrote: > >> > >> Hi, > >> > >> I can't reproduce your problem. I think the reason is not in the git repository. > >> > >> Togo > >> > >> On Wed, Dec 18, 2024 at 7:37 PM Eugene <rog...@ho...> wrote: > >> > >> Dear Togo, > >> > >> I have a problem with manual installing phonopy from current git branch > >> (and older snapshots as well) using pip install . -vvv command. The > >> following error occurs which I can't resolve myself. Could you please > >> give me a hint. > >> > >> > >> Installing backend dependencies ... done > >> Preparing wheel metadata ... error > >> ERROR: Command errored out with exit status 1: > >> command: /usr/bin/python3 > >> /usr/lib/python3.9/site-packages/pip/_vendor/pep517/in_process/_in_process.py > >> prepare_metadata_for_build_wheel /tmp/tmpatuk9t8c > >> cwd: /tmp/pip-req-build-gdu8ru5r > >> Complete output (23 lines): > >> WARNING: Use build.verbose instead of cmake.verbose for > >> scikit-build-core >= 0.10 > >> Traceback (most recent call last): > >> File > >> "/usr/lib/python3.9/site-packages/pip/_vendor/pep517/in_process/_in_process.py", > >> line 349, in <module> > >> main() > >> File > >> "/usr/lib/python3.9/site-packages/pip/_vendor/pep517/in_process/_in_process.py", > >> line 331, in main > >> json_out['return_val'] = hook(**hook_input['kwargs']) > >> File > >> "/usr/lib/python3.9/site-packages/pip/_vendor/pep517/in_process/_in_process.py", > >> line 151, in prepare_metadata_for_build_wheel > >> return hook(metadata_directory, config_settings) > >> File > >> "/tmp/pip-build-env-mkwsagie/overlay/lib/python3.9/site-packages/scikit_build_core/build/__init__.py", > >> line 96, in prepare_metadata_for_build_wheel > >> return _build_wheel_impl( > >> File > >> "/tmp/pip-build-env-mkwsagie/overlay/lib/python3.9/site-packages/scikit_build_core/build/wheel.py", > >> line 175, in _build_wheel_impl > >> return _build_wheel_impl_impl( > >> File > >> "/tmp/pip-build-env-mkwsagie/overlay/lib/python3.9/site-packages/scikit_build_core/build/wheel.py", > >> line 232, in _build_wheel_impl_impl > >> metadata = get_standard_metadata(pyproject, settings) > >> File > >> "/tmp/pip-build-env-mkwsagie/overlay/lib/python3.9/site-packages/scikit_build_core/build/metadata.py", > >> line 37, in get_standard_metadata > >> new_pyproject_dict["project"][field] = > >> provider.dynamic_metadata(field, config) > >> File > >> "/tmp/pip-build-env-mkwsagie/overlay/lib/python3.9/site-packages/scikit_build_core/metadata/setuptools_scm.py", > >> line 46, in dynamic_metadata > >> raise ValueError(msg) > >> ValueError: setuptools-scm was unable to detect version for > >> /tmp/pip-req-build-gdu8ru5r. > >> > >> Make sure you're either building from a fully intact git repository > >> or PyPI tarballs. Most other sources (such as GitHub's tarballs, a git > >> checkout without the .git folder) don't contain the necessary metadata > >> and will not work. > >> > >> For example, if you're using pip, instead of > >> https://github.com/user/proj/archive/master.zip use > >> git+https://github.com/user/proj.git#egg=proj > >> ---------------------------------------- > >> WARNING: Discarding file:///home/eugene/distrib/phonopy/phonopy-2.33.0. > >> Command errored out with exit status 1: /usr/bin/python3 > >> /usr/lib/python3.9/site-packages/pip/_vendor/pep517/in_process/_in_process.py > >> prepare_metadata_for_build_wheel /tmp/tmpatuk9t8c Check the logs for > >> full command output. > >> ERROR: Command errored out with exit status 1: /usr/bin/python3 > >> /usr/lib/python3.9/site-packages/pip/_vendor/pep517/in_process/_in_process.py > >> prepare_metadata_for_build_wheel /tmp/tmpatuk9t8c Check the logs for > >> full command output. > >> > >> Thank you in advance, > >> Eugene > >> > >> > >> > >> _______________________________________________ > >> Phonopy-users mailing list > >> Pho...@li... > >> https://lists.sourceforge.net/lists/listinfo/phonopy-users > >> > >> > >> _______________________________________________ > >> Phonopy-users mailing list > >> Pho...@li... > >> https://lists.sourceforge.net/lists/listinfo/phonopy-users > >> > >> > >> _______________________________________________ > >> Phonopy-users mailing list > >> Pho...@li... > >> https://lists.sourceforge.net/lists/listinfo/phonopy-users > > > > > > > _______________________________________________ > Phonopy-users mailing list > Pho...@li... > https://lists.sourceforge.net/lists/listinfo/phonopy-users -- Atsushi Togo |
