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Update RMG website environmental file #253

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Merged
jonwzheng merged 4 commits into from
Feb 5, 2024
Merged

Update RMG website environmental file #253

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e7d4c57
Update RMG website environmental file
xiaoruiDong May 9, 2023
f4ac1b8
Modify environment.yml to include descriptastorus download and downgr…
jonwzheng Aug 2, 2023
51f6665
Remove mention of descriptastorus installation via pip in the README
jonwzheng Aug 2, 2023
e0dbc1b
Update environment.yml to be compatible with RMG-Py
jonwzheng Feb 5, 2024
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5 changes: 4 additions & 1 deletion environment.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -21,10 +21,13 @@ dependencies:
- lxml
- markupsafe
- matplotlib >=1.5
- rmg::mopac
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@xiaoruiDong xiaoruiDong Aug 2, 2023 •
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Since the channel sequence is

channels:
  - defaults
  - rmg
  - rdkit
  - conda-forge
  - pytorch
  - fhvermei

I think RMG channel rather than conda-forge channel is in use.

- mopac
- nose
- numpy >=1.10.0
- conda-forge::openbabel >= 3
- pip
- pip:
- git+https://github.com/bp-kelley/[email protected]
- psutil
- pydas >=1.0.2
- pydot
Expand Down