Comments (10)
Hi @hadim, I think I'll wait a bit and see whether the psi4 issues get resolved (seems like it might). I'll leave this open as a reminder for me to follow that development, or release a non-psi4 version if it takes too long.
Let me know if you need it before that, then I can prioritize it on my todo list (which is unfortunately a bit long currently)
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Hi @hadim, seems like psi4 is not on Conda forge anyways, so I guess you dropped the plans of making a Conda package? Making a pypi or Conda package is on my todo list, but I haven't quite gotten around to it yet. Psi4 is optional for ESPsim, maybe I'll make a slim version without psi4 in the future
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Thanks @hesther. Indeed psi4 is not on conda forge but it looks like it might come at some point: psi4/psi4#2300
For now, I have just closed the feedstock PR but I am fine reopening it whenever you have a released version of espsim without psi4 as a hard dep. The alternative is just to wait to get the psi4 package on conda forge.
(feel free to close here if relevant)
thanks
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Nothing blocking for me. Thanks again.
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hi @hadim, seems like the psi4 issue was resolved (I think?), would you still be interested in making a conda package? I think a couple of users are waiting for one, but I currently don't have time to do it myself unfortunately (but happy to help).
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Indeed psi4 is now on cf. I would be able to but not before early September!
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No rush at all, if you ever find time I would be very glad to not have to do it on my own :)
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I will make a draft PR on stage-recipes but to move forward I will need you to add a git tag to this repo.
Then we'll have to wait for conda-forge/libint-feedstock#21 to be resolved.
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Draft PR at conda-forge/staged-recipes#23732
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Thanks for the quick help! Here's a tag #29
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Related Issues (19)
- Vectorizing `GaussianInt` speed up HOT 4
- Trouble while installing in Google Colab HOT 5
- import model HOT 2
- Stochastic results HOT 1
- Package versions not included in environment.yml file HOT 3
- When viewing aligned conformations how to select the best aligned? HOT 2
- Fails to install HOT 4
- error when using `psi4/resp`: `Fatal Error: RHF: RHF reference is only for singlets.` HOT 3
- how to generate figure 10 HOT 2
- ML partial charges HOT 2
- Setting number of cores to use HOT 2
- substructure similarity HOT 1
- New use case - comparison of docking poses HOT 3
- Origin of Pre-Computed Co-efficients HOT 6
- conda pakage HOT 4
- Psi4 error HOT 3
- DM21 integration HOT 2
- ESP similarity formala intuition HOT 4
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