Fix missing `create_graph.c` in source distribution by DanielYang59 · Pull Request #201 · CederGroupHub/chgnet

DanielYang59 · 2024-09-12T03:02:57Z

Summary

Fix missing create_graph.c in source distribution

I believe this really fixes #160 where create_graph.c is missing from sdist, in other words, sdist should be installable alone, and wheels should not replace sdist.

DanielYang59 · 2024-09-12T03:09:11Z

@janosh Perhaps you could review this, and after this I would be able to run workflows :)

DanielYang59 · 2024-09-12T11:35:25Z

one way to get around the need to manually approve CI runs on every commit would be to merge a small PR instantly.

@janosh This PR should do this job, but looks like you have to "force merge" it. I believe test failure is not related to this PR and they're just revealed after you turned off fail-fast :)

Also I confirm locally the new sdist works just fine

Details

* Creating isolated environment: venv+pip...
* Installing packages in isolated environment:
  - Cython
  - setuptools>=65,<70
  - wheel
* Getting build dependencies for sdist...
* Installing packages in isolated environment:
  - Cython
* Building sdist...
running sdist
running egg_info
creating chgnet.egg-info
writing chgnet.egg-info/PKG-INFO
writing dependency_links to chgnet.egg-info/dependency_links.txt
writing requirements to chgnet.egg-info/requires.txt
writing top-level names to chgnet.egg-info/top_level.txt
writing manifest file 'chgnet.egg-info/SOURCES.txt'
reading manifest file 'chgnet.egg-info/SOURCES.txt'
adding license file 'LICENSE'
writing manifest file 'chgnet.egg-info/SOURCES.txt'
running check
creating chgnet-0.3.8
creating chgnet-0.3.8/chgnet
creating chgnet-0.3.8/chgnet.egg-info
creating chgnet-0.3.8/chgnet/data
creating chgnet-0.3.8/chgnet/graph
creating chgnet-0.3.8/chgnet/graph/fast_converter_libraries
creating chgnet-0.3.8/chgnet/model
creating chgnet-0.3.8/chgnet/pretrained
creating chgnet-0.3.8/chgnet/pretrained/0.2.0
creating chgnet-0.3.8/chgnet/pretrained/0.3.0
creating chgnet-0.3.8/chgnet/trainer
creating chgnet-0.3.8/chgnet/utils
creating chgnet-0.3.8/tests
copying files to chgnet-0.3.8...
copying LICENSE -> chgnet-0.3.8
copying README.md -> chgnet-0.3.8
copying pyproject.toml -> chgnet-0.3.8
copying setup.py -> chgnet-0.3.8
copying chgnet/__init__.py -> chgnet-0.3.8/chgnet
copying chgnet/py.typed -> chgnet-0.3.8/chgnet
copying chgnet.egg-info/PKG-INFO -> chgnet-0.3.8/chgnet.egg-info
copying chgnet.egg-info/SOURCES.txt -> chgnet-0.3.8/chgnet.egg-info
copying chgnet.egg-info/dependency_links.txt -> chgnet-0.3.8/chgnet.egg-info
copying chgnet.egg-info/requires.txt -> chgnet-0.3.8/chgnet.egg-info
copying chgnet.egg-info/top_level.txt -> chgnet-0.3.8/chgnet.egg-info
copying chgnet/data/__init__.py -> chgnet-0.3.8/chgnet/data
copying chgnet/data/dataset.py -> chgnet-0.3.8/chgnet/data
copying chgnet/graph/__init__.py -> chgnet-0.3.8/chgnet/graph
copying chgnet/graph/converter.py -> chgnet-0.3.8/chgnet/graph
copying chgnet/graph/crystalgraph.py -> chgnet-0.3.8/chgnet/graph
copying chgnet/graph/cygraph.pyx -> chgnet-0.3.8/chgnet/graph
copying chgnet/graph/graph.py -> chgnet-0.3.8/chgnet/graph
copying chgnet/graph/fast_converter_libraries/create_graph.c -> chgnet-0.3.8/chgnet/graph/fast_converter_libraries
copying chgnet/graph/fast_converter_libraries/uthash.h -> chgnet-0.3.8/chgnet/graph/fast_converter_libraries
copying chgnet/model/__init__.py -> chgnet-0.3.8/chgnet/model
copying chgnet/model/basis.py -> chgnet-0.3.8/chgnet/model
copying chgnet/model/composition_model.py -> chgnet-0.3.8/chgnet/model
copying chgnet/model/dynamics.py -> chgnet-0.3.8/chgnet/model
copying chgnet/model/encoders.py -> chgnet-0.3.8/chgnet/model
copying chgnet/model/functions.py -> chgnet-0.3.8/chgnet/model
copying chgnet/model/layers.py -> chgnet-0.3.8/chgnet/model
copying chgnet/model/model.py -> chgnet-0.3.8/chgnet/model
copying chgnet/pretrained/0.2.0/README.md -> chgnet-0.3.8/chgnet/pretrained/0.2.0
copying chgnet/pretrained/0.2.0/chgnet_0.2.0_e30f77s348m32.pth.tar -> chgnet-0.3.8/chgnet/pretrained/0.2.0
copying chgnet/pretrained/0.3.0/README.md -> chgnet-0.3.8/chgnet/pretrained/0.3.0
copying chgnet/pretrained/0.3.0/chgnet_0.3.0_e29f68s314m37.pth.tar -> chgnet-0.3.8/chgnet/pretrained/0.3.0
copying chgnet/trainer/__init__.py -> chgnet-0.3.8/chgnet/trainer
copying chgnet/trainer/trainer.py -> chgnet-0.3.8/chgnet/trainer
copying chgnet/utils/__init__.py -> chgnet-0.3.8/chgnet/utils
copying chgnet/utils/common_utils.py -> chgnet-0.3.8/chgnet/utils
copying chgnet/utils/vasp_utils.py -> chgnet-0.3.8/chgnet/utils
copying tests/test_converter.py -> chgnet-0.3.8/tests
copying tests/test_crystal_graph.py -> chgnet-0.3.8/tests
copying tests/test_dataset.py -> chgnet-0.3.8/tests
copying tests/test_encoders.py -> chgnet-0.3.8/tests
copying tests/test_graph.py -> chgnet-0.3.8/tests
copying tests/test_md.py -> chgnet-0.3.8/tests
copying tests/test_model.py -> chgnet-0.3.8/tests
copying tests/test_relaxation.py -> chgnet-0.3.8/tests
copying tests/test_trainer.py -> chgnet-0.3.8/tests
copying tests/test_utils.py -> chgnet-0.3.8/tests
copying tests/test_vasp_utils.py -> chgnet-0.3.8/tests
copying chgnet.egg-info/SOURCES.txt -> chgnet-0.3.8/chgnet.egg-info
Writing chgnet-0.3.8/setup.cfg
Creating tar archive
removing 'chgnet-0.3.8' (and everything under it)
Successfully built chgnet-0.3.8.tar.gz
(venv) yang@Yang-MacBook chgnet % pip install dist/chgnet-0.3.8.tar.gz 
Looking in indexes: https://pypi.tuna.tsinghua.edu.cn/simple
Processing ./dist/chgnet-0.3.8.tar.gz
  Installing build dependencies ... done
  Getting requirements to build wheel ... done
  Preparing metadata (pyproject.toml) ... done
Requirement already satisfied: ase>=3.23.0 in ./venv/lib/python3.12/site-packages (from chgnet==0.3.8) (3.23.0)
Requirement already satisfied: cython>=3 in ./venv/lib/python3.12/site-packages (from chgnet==0.3.8) (3.0.10)
Requirement already satisfied: numpy<2,>=1.26 in ./venv/lib/python3.12/site-packages (from chgnet==0.3.8) (1.26.4)
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Requirement already satisfied: idna<4,>=2.5 in ./venv/lib/python3.12/site-packages (from requests>=2.32->pymatgen>=2023.10.11->chgnet==0.3.8) (3.7)
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Requirement already satisfied: mpmath<1.4,>=1.1.0 in ./venv/lib/python3.12/site-packages (from sympy>=1.2->pymatgen>=2023.10.11->chgnet==0.3.8) (1.3.0)
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Building wheels for collected packages: chgnet
  Building wheel for chgnet (pyproject.toml) ... done
  Created wheel for chgnet: filename=chgnet-0.3.8-cp312-cp312-macosx_14_0_arm64.whl size=8825899 sha256=20afb98b3fd6ad8e07226a5f2ec7b56f2bda061d2a80a6dc4f36db6d76905d17
  Stored in directory: /Users/yang/Library/Caches/pip/wheels/d8/28/da/b2de38ad4cc189e3f099b41f163c5806b31e4d3e6d54bcc05a
Successfully built chgnet
Installing collected packages: chgnet
  Attempting uninstall: chgnet
    Found existing installation: chgnet 0.3.8
    Uninstalling chgnet-0.3.8:
      Successfully uninstalled chgnet-0.3.8
Successfully installed chgnet-0.3.8

fix sdist

0c81ed1

bowen-bd enabled auto-merge (squash) September 12, 2024 03:58

janosh added pkg Package fix Bug fix PRs labels Sep 12, 2024

janosh approved these changes Sep 12, 2024

View reviewed changes

janosh disabled auto-merge September 12, 2024 11:43

janosh merged commit fbfe69c into CederGroupHub:main Sep 12, 2024

DanielYang59 deleted the fix-sdist branch September 12, 2024 11:45

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Fix missing `create_graph.c` in source distribution#201

Fix missing `create_graph.c` in source distribution#201
janosh merged 1 commit intoCederGroupHub:mainfrom
DanielYang59:fix-sdist

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