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Add pysidt-rmg to environment #2908

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mjohnson541 wants to merge 3 commits into from
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Add pysidt-rmg to environment #2908

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f14e6d8
Add pysidt-rmg to environment
mjohnson541 Mar 27, 2026
186bb34
import pysidt in data/thermo.py
mjohnson541 Mar 27, 2026
184516a
add pysidt to conda build dependencies
mjohnson541 Mar 28, 2026
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1 change: 1 addition & 0 deletions .conda/meta.yaml
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Expand Up @@ -63,6 +63,7 @@ requirements:
- conda-forge::gprof2dot
- conda-forge::numdifftools
- conda-forge::quantities !=0.16.0,!=0.16.1
- rmg::pysidt-rmg
- rmg::pydas >=1.0.3
- rmg::pydqed >=1.0.3
- rmg::symmetry
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1 change: 1 addition & 0 deletions environment.yml
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Expand Up @@ -47,6 +47,7 @@ dependencies:
- conda-forge::cclib >=1.6.3,<1.9
- conda-forge::openbabel >= 3
- conda-forge::rdkit >=2022.09.1
- rmg::pysidt-rmg

# Python tools
- conda-forge::python >=3.9,<3.12 # leave as GEQ so that GitHub actions can add EQ w/o breaking (contradictory deps)
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2 changes: 2 additions & 0 deletions rmgpy/data/thermo.py
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Expand Up @@ -40,6 +40,8 @@

import numpy as np

from pysidt import read_nodes,MultiEvalSubgraphIsomorphicDecisionTreeRegressor

import rmgpy.constants as constants
import rmgpy.molecule
import rmgpy.quantity
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