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Be consistent with the latest RMG-Py (May 9 2023) at commit f4d7e9

Be consistent with the latest RMG-Py (May 9 2023) at commit f4d7e9
@xiaoruiDong xiaoruiDong requested a review from JacksonBurns May 9, 2023 22:21
@xiaoruiDong xiaoruiDong self-assigned this May 9, 2023
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@JacksonBurns JacksonBurns left a comment

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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.

@jonwzheng
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whoops, I didn't realize that the dev branch was linked to this PR before I pushed those last two commits. Either way, the commits I added are similar (temporary environment.yml updates to avoid conflict with recent updates, in this case to descriptastorus) so maybe we can just lump these together?
@xiaoruiDong let me know if you want me to merge this in - I tested this environment on a fresh install of RMG on my local device and it looks like it works.

@xiaoruiDong
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whoops, I didn't realize that the dev branch was linked to this PR before I pushed those last two commits. Either way, the commits I added are similar (temporary environment.yml updates to avoid conflict with recent updates, in this case to descriptastorus) so maybe we can just lump these together?
@xiaoruiDong let me know if you want me to merge this in - I tested this environment on a fresh install of RMG on my local device and it looks like it works.

@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environment.yml Outdated
- 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.

@jonwzheng
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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.

@xiaoruiDong
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LGTM

@jonwzheng jonwzheng merged commit 4ec7b4c into main Feb 5, 2024
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4 participants