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Fix broken Research Collection Link #27

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Merged
nmaeder merged 4 commits into from
May 26, 2026
Merged

Fix broken Research Collection Link #27

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0a988d7
update data link
nmaeder May 21, 2026
f0a2d32
run pre-commit
nmaeder May 21, 2026
006dd0b
restrict setuptools to <82
nmaeder May 26, 2026
12c0f70
pin setuptools
nmaeder May 26, 2026
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1 change: 1 addition & 0 deletions dev/conda-env/test_env.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -10,6 +10,7 @@ dependencies:
- python = 3.10
- pip
# Dev
- setuptools < 82.0.0
- pytest
- pytest-cov
- codecov
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1 change: 1 addition & 0 deletions environment.yml
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Expand Up @@ -15,6 +15,7 @@ dependencies:
- numba
- ambertools = 23.3
- openff-toolkit = 0.10.0
- setuptools < 82.0.0
- rdkit
- pytorch = 2.0.0
- pyg = 2.3.0
1 change: 1 addition & 0 deletions min_environment.yml
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Expand Up @@ -13,4 +13,5 @@ dependencies:
- numba
- ambertools = 23.3
- openff-toolkit = 0.10.0
- setuptools < 82.0.0
- rdkit
3 changes: 2 additions & 1 deletion serenityff/charge/tree/retrieve_data.py
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Original file line number Diff line number Diff line change
@@ -1,6 +1,7 @@
# Copyright (C) 2024-2025 ETH Zurich, Niels Maeder and other DASH contributors.

"""Functionality to obtain the DASH properties data from ETH research archive."""

import zipfile
from enum import Enum, auto
from pathlib import Path
Expand Down Expand Up @@ -29,7 +30,7 @@ class DataPath(Enum):

URL_DICT = {
DataUrl.DEFAULT: None,
DataUrl.DASH_PROPS: "https://www.research-collection.ethz.ch/bitstreams/5a2f3c94-beb6-431f-b646-62aa8519acbd/download",
DataUrl.DASH_PROPS: "https://www.research-collection.ethz.ch/server/api/core/bitstreams/5a2f3c94-beb6-431f-b646-62aa8519acbd/content",
}
DATA_DICT = {
DataPath.DEFAULT: default_dash_tree_path,
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