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torch / pyg as pip dependency #19

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nmaeder wants to merge 3 commits into from
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torch / pyg as pip dependency #19

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96d82e5
make torch geometric a pip dependency (following installation recomen…
nmaeder Oct 8, 2025
096f926
also move pytorch
nmaeder Oct 8, 2025
1266d2a
typo
nmaeder Oct 8, 2025
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8 changes: 3 additions & 5 deletions dev/conda-env/test_env.yaml
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Original file line number Diff line number Diff line change
@@ -1,10 +1,7 @@
# TODO: CUDA not installed by default
name: serenityff-charge-test
channels:
- pytorch
- pyg
- conda-forge
- defaults
dependencies:
# Base depends
- python = 3.10
Expand All @@ -27,5 +24,6 @@ dependencies:
- openff-toolkit = 0.10.0
- rdkit
# Machine Learning
- pytorch = 2.0.0
- pyg = 2.3.0
- pip:
- torch == 2.0.0
- torch_geometric == 2.3.0
5 changes: 2 additions & 3 deletions environment.yml
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Original file line number Diff line number Diff line change
@@ -1,9 +1,7 @@
name: dash
channels:
- defaults
- conda-forge
- pytorch
- pyg
dependencies:
- python = 3.10
- pip
Expand All @@ -17,4 +15,5 @@ dependencies:
- openff-toolkit = 0.10.0
- rdkit
- pytorch = 2.0.0
- pyg = 2.3.0
- pip:
- torch_geometric == 2.3.0
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