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base repository: hsulab/GDPy
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base: v0.0.10
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head repository: hsulab/GDPy
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compare: main
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  • 4 commits
  • 2 files changed
  • 2 contributors

Commits on Aug 30, 2024

  1. Update README.md

    hsulab authored Aug 30, 2024
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    615a10a View commit details
  2. Update README.md

    hsulab authored Aug 30, 2024
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    4c4be8b View commit details

Commits on Jan 15, 2025

  1. Update descriptor.py

    beidouamg authored Jan 15, 2025
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    8ccd945 View commit details
  2. Merge pull request #4 from beidouamg/score-patch

    Update descriptor.py
    hsulab authored Jan 15, 2025
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    e6d56cf View commit details
Showing with 6 additions and 1 deletion.
  1. +5 −1 README.md
  2. +1 −0 src/gdpx/selector/descriptor.py
6 changes: 5 additions & 1 deletion README.md
Original file line number Diff line number Diff line change
@@ -2,7 +2,11 @@
<img src="./assets/logo.png" width="400" height="300">
</p>

<font size=36>**NOTE: This package has been renamed as `gdpx` from `GDPy` as we found, unfortunately, the name of `gdpy` has been taken for a long time. The `x` instead of `y` can be seen as an extended and improved version of the original one. The development of `gdpx` will still be undergoing in this `GDPy` repository. Also, the documentation is changed to https://gdpx.readthedocs.io.**</font>
![](https://anaconda.org/conda-forge/gdpx/badges/version.svg)
![](https://anaconda.org/conda-forge/gdpx/badges/downloads.svg)
![](https://anaconda.org/conda-forge/gdpx/badges/latest_release_date.svg)

<font size=36>**NOTE: `GDPy` is the name of this repository and the corresponding python package name is `gdpx`.**</font>

<font size=36>**NOTE: `gdpx` is under active development and has not been released. The APIs are frequently changed and we cannot ensure any
backward compatibility.**</font>
1 change: 1 addition & 0 deletions src/gdpx/selector/descriptor.py
Original file line number Diff line number Diff line change
@@ -150,6 +150,7 @@ def _select_structures(self, frames: List[Atoms]):
scores, selected_indices = [np.NaN], [0]
else:
scores, selected_indices = self._sparsify(features, num_fixed)
scores = scores[selected_indices]
else:
features, scores, selected_indices = None, [], []