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Update RMG website environmental file #253
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Be consistent with the latest RMG-Py (May 9 2023) at commit f4d7e9
JacksonBurns
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These changes look good, but we are about to merge the OpenMOPAC PR (here) that will change this again (mopac, pydqed, and pydas will change). Feel free to merge now and open a separate PR, or wait and add the changes here.
…ade the version included for compatibility with scipy
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whoops, I didn't realize that the |
@jonwzheng No worry. Thank you for updating the environment file and updating the setup instruction. The changes seem to work fine on the dev website. Besides, as Jackson commented, pydas and pydqed were also updated (in RMG-Py's env file, they are required to be >=1.0.3). Do you also want to update them as well? Continuing in this PR or opening a separate PR sounds good to me. |
environment.yml
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| - lxml | ||
| - markupsafe | ||
| - matplotlib >=1.5 | ||
| - rmg::mopac |
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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.
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This seems to be working fine on the dev website. Please let me know if we're all set to merge. |
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LGTM |
Be consistent with the latest RMG-Py (May 9 2023) at commit f4d7e9