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Updating README #49

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Dec 2, 2024
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Updating README #49

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33aee04
Updating README.md
ortengren Sep 30, 2024
18dfdf4
Updating README.md
ortengren Sep 30, 2024
30daca2
Update tests.yml -- removed 3.8
arthur-lin1027 Sep 30, 2024
28fb5c0
Updating README.md
ortengren Oct 21, 2024
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Update README.md
arthur-lin1027 Dec 2, 2024
aa832d9
updated ellipsoidal_density_projection.py, neighborlist invocation
arthur-lin1027 Dec 2, 2024
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arthur-lin1027 Dec 2, 2024
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2 changes: 1 addition & 1 deletion .github/workflows/tests.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@ jobs:
runs-on: ubuntu-latest
strategy:
matrix:
python-version: ["3.8", "3.9", "3.10"]
python-version: ["3.9", "3.10"]

steps:
- uses: actions/checkout@v2
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32 changes: 20 additions & 12 deletions README.md
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Expand Up @@ -8,13 +8,32 @@ AniSOAP
</a>

## Warning!

While technically complete, AniSOAP is in beta mode, and subject to new changes regularly.
Please use with caution as we iron out some of the finer details.

## Dependencies

Before installing anisoap, please make sure you have at least the
following packages installed:
* python (3.9 or 3.10)
* numpy (1.13 or higher)
* scipy (1.4.0 or higher)
* ASE (3.18 or higher)
* math
* metatensor
* rascaline

AniSOAP also requires the Rust language. If you do not already have Rust installed, we recommend using the rustup tool, available [here](https://rustup.rs).

## Installation

The installation of the library for python use can be done simply with

pip install -r requirements.txt

and then

pip install .

The code is currently still being developed. To make sure that your version behaves properly, please run the internal tests from the main directory with
Expand All @@ -23,19 +42,8 @@ The code is currently still being developed. To make sure that your version beha

Please contact the developers if some tests fail.

### Dependencies

Before installing anisoap, please make sure you have at least the
following packages installed:
* python (3.6 or higher)
* numpy (1.13 or higher)
* scipy (1.4.0 or higher)
* ASE (3.18 or higher)
* math
* Equistore
* Rascaline

## For developers:

Please run pytest and check that all tests pass before pushing new changes to the main branch with

pytest tests/.
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4 changes: 3 additions & 1 deletion anisoap/representations/ellipsoidal_density_projection.py
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Expand Up @@ -636,7 +636,9 @@ def transform(self, frames, show_progress=False, normalize=True, rust_moments=Tr
]

self.nl = NeighborList(
self.cutoff_radius, True, (not self.subtract_center_contribution)
cutoff=self.cutoff_radius,
full_neighbor_list=True,
self_pairs=(not self.subtract_center_contribution),
).compute(frame_generator)

pairwise_ellip_feat = pairwise_ellip_expansion(
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