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make crystal structure packages optional (i.e., do try-except imports)
enhancement
New feature or request
#154
opened Jul 1, 2023 by
sgbaird
megnet not installed, how to deal with crystal vs. composition dependencies?
bug
Something isn't working
#152
opened Jun 20, 2023 by
sgbaird
Remove Something isn't working
flit_core >=3.2,<4
in meta.yaml produced by run_grayskull.py
bug
#151
opened Jun 19, 2023 by
sgbaird
Density scores are negative if property values are negative (?)
bug
Something isn't working
#148
opened Mar 21, 2023 by
sgbaird
Error while using Something isn't working
nearest_neigh_prop
bug
#145
opened Feb 25, 2023 by
hasan-sayeed
Readthedocs not creating mat_discover_ docs
bug
Something isn't working
#144
opened Feb 25, 2023 by
sgbaird
peak_score.csv should probably have Something isn't working
k_neigh_avg
instead of density
bug
#131
opened Dec 12, 2022 by
sgbaird
Issue with custom color for pareto_plot (can't use strings for color values)
bug
Something isn't working
#111
opened Sep 21, 2022 by
sgbaird
Aitchison compositional distance metric as a swap-out for element mover's distance
enhancement
New feature or request
#85
opened Jun 17, 2022 by
sgbaird
Compare with Bayesian optimization
enhancement
New feature or request
#66
opened Mar 26, 2022 by
sgbaird
Additional performance/novelty metric
enhancement
New feature or request
#65
opened Mar 26, 2022 by
sgbaird
add unique elements and unique templates from extraordinary as measure of both performance + novelty
enhancement
New feature or request
#64
opened Mar 19, 2022 by
sgbaird
Add/improve docstrings for Improvements or additions to documentation
enhancement
New feature or request
Adapt
class
documentation
#60
opened Mar 10, 2022 by
sgbaird
GitHub actions: make sure that workflow recognizes the error of "already uploaded to PyPI" and stops there
bug
Something isn't working
#58
opened Feb 26, 2022 by
sgbaird
Add attribute documentation to Discover class
documentation
Improvements or additions to documentation
enhancement
New feature or request
#46
opened Feb 11, 2022 by
sgbaird
Google Colab: Numba/CPU lowering warning, runs much slower on Colab
bug
Something isn't working
google colab
Specific to deployment of mat_discover on Google Colab
#42
opened Feb 6, 2022 by
sgbaird
Replace Something isn't working
frame.append
with pandas.concat
to avoid future incompatibility
bug
#41
opened Feb 4, 2022 by
sgbaird
upload to conda-forge instead of sgbaird channel, much easier than I thought
enhancement
New feature or request
#35
opened Jan 15, 2022 by
sgbaird
add facilities for crystal structures and polymers
enhancement
New feature or request
#33
opened Jan 15, 2022 by
sgbaird
Combine workflows in GitHub actions, account for PRs
enhancement
New feature or request
#3
opened Nov 1, 2021 by
sgbaird
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