sparks-baird / composition-based-stability-regression Goto Github PK
View Code? Open in Web Editor NEWTesting out the performance of CrabNet on predicting stability using only compositional features.
License: MIT License
Testing out the performance of CrabNet on predicting stability using only compositional features.
License: MIT License
Thank you for the installation instructions!
Everything works smoothly until flit install --pth-file
: the package collection seems to work, but I get the following error:
Installing collected packages: tabulate, pytz, palettable, mpmath, threadpoolctl, tenacity, sympy, six, ruamel.yaml.clib, PyYAML, pyrsistent, pyparsing, pymongo, psutil, pint, pillow, numpy, networkx, monty, kiwisolver, joblib, future, fonttools, cycler, colorama, attrs, uncertainties, tqdm, spglib, scipy, ruamel.yaml, python-dateutil, plotly, packaging, latexcodec, jsonschema, scikit-learn, pybtex, pandas, matplotlib, seaborn, pymatgen, matminer, crabnet, matbench
Successfully installed PyYAML-6.0 attrs-21.4.0 colorama-0.4.4 crabnet-2.0.5 cycler-0.11.0 fonttools-4.33.3 future-0.18.2 joblib-1.1.0 jsonschema-4.4.0 kiwisolver-1.4.2 latexcodec-2.0.1
matbench-0.5 matminer-0.7.4 matplotlib-3.5.1 monty-2021.8.17 mpmath-1.2.1 networkx-2.8 numpy-1.22.3 packaging-21.3 palettable-3.3.0 pandas-1.4.2 pillow-9.1.0 pint-0.19.2 plotly-5.7.0 psutil-5.9.0 pybtex-0.24.0 pymatgen-2022.4.26 pymongo-4.1.1 pyparsing-3.0.8 pyrsistent-0.18.1 python-dateutil-2.8.2 pytz-2022.1 ruamel.yaml-0.17.21 ruamel.yaml.clib-0.2.6 scikit-learn-1.0 scipy-1.8.0 seaborn-0.11.2 six-1.16.0 spglib-1.16.3 sympy-1.10.1 tabulate-0.8.9 tenacity-8.0.1 threadpoolctl-3.1.0 tqdm-4.64.0 uncertainties-3.1.6
Adding .pth file C:\Users\anton\miniconda3\envs\cbsr\Lib\site-packages\cbsr.pth for . I-flit.install
Traceback (most recent call last):
File "C:\Users\anton\miniconda3\envs\cbsr\Scripts\flit-script.py", line 9, in <module>
sys.exit(main())
File "C:\Users\anton\miniconda3\envs\cbsr\lib\site-packages\flit\__init__.py", line 192, in main
Installer.from_ini_path(args.ini_file, user=args.user, python=python,
File "C:\Users\anton\miniconda3\envs\cbsr\lib\site-packages\flit\install.py", line 430, in install
self.install_directly()
File "C:\Users\anton\miniconda3\envs\cbsr\lib\site-packages\flit\install.py", line 348, in install_directly
self.write_dist_info(dirs['purelib'])
File "C:\Users\anton\miniconda3\envs\cbsr\lib\site-packages\flit\install.py", line 374, in write_dist_info
File "C:\Users\anton\miniconda3\envs\cbsr\lib\site-packages\flit_core\common.py", line 408, in make_metadata
md_dict.update(get_info_from_module(module, ini_info.dynamic_metadata))
File "C:\Users\anton\miniconda3\envs\cbsr\lib\site-packages\flit_core\common.py", line 203, in get_info_from_module
docstring, version = get_docstring_and_version_via_ast(target)
File "C:\Users\anton\miniconda3\envs\cbsr\lib\site-packages\flit_core\common.py", line 131, in get_docstring_and_version_via_ast
with target.file.open('rb') as f:
File "C:\Users\anton\miniconda3\envs\cbsr\lib\pathlib.py", line 1252, in open
return io.open(self, mode, buffering, encoding, errors, newline,
File "C:\Users\anton\miniconda3\envs\cbsr\lib\pathlib.py", line 1120, in _opener
return self._accessor.open(self, flags, mode)
FileNotFoundError: [Errno 2] No such file or directory: 'cbsr\\__init__.py'
any ideas?
@ancarnevali would you mind trying to flesh out some of the details with the MPRester
call and adding e_above_hull
values to each of the Matbench folds based on the keys?
https://github.com/sparks-baird/composition-based-stability-regression/blob/main/cbsr/cbsr.py
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