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change source for descriptastorus to get an older version
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JacksonBurns authored Oct 16, 2023
1 parent 4723b44 commit f218f15
Showing 1 changed file with 5 additions and 3 deletions.
8 changes: 5 additions & 3 deletions environment.yml
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# Changelog:
# - May 15, 2023 Added this changelog, added inline documentation,
# made dependency list more explicit (@JacksonBurns).
# - October 16, 2023 Switched RDKit and descripatastorus to conda-forge
# - October 16, 2023 Switched RDKit to conda-forge and
# descripatastorus to katanagraph
#
name: rmg_env
channels:
- defaults
- rmg
- conda-forge
- cantera
- katanagraph
dependencies:
# System-level dependencies - we could install these at the OS level
# but by installing them in the conda environment we get better control
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- conda-forge::openbabel >= 3
- conda-forge::rdkit >=2022.09.1
# requirement of chemprop
# change this to >=2.6.1 upon moving to Python 3.11+, see
# change this to >=2.6.1 from conda-forge upon moving to Python 3.11+, see
# https://github.com/chemprop/chemprop/issues/428 for why
# TL;DR: scipy introduced incompatible API changes with 2.6.1+ of
# descriptastorus
- conda-forge::descriptastorus <2.6.1
- katanagraph::descriptastorus

# general-purpose external software tools
- conda-forge::julia>=1.8.5,!=1.9.0
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