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patrickbryant1 / Umol

Protein-ligand structure prediction
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Environment failed to resolve #22

Closed aliaclarkelsayed closed 1 month ago

aliaclarkelsayed commented 1 month ago

Hi, I am trying to create the environment with the environment.yml file but am getting the following error:

Could not solve for environment specs The following packages are incompatible ├─ ambertools ==23.3 py312h1577c9a_6 is requested and can be installed; └─ openmmforcefields ==0.11.2 pyhd8ed1ab_1 is not installable because it requires └─ ambertools >=20.0,<23 , which conflicts with any installable versions previously reported.

Is there a work around for this?

Thank you for the help.

aliaclarkelsayed commented 1 month ago

This was solved by using the newer openmmforcefields (openmmforcefields=0.13.0=pyhd8ed1ab_0).

aliaclarkelsayed commented 3 weeks ago

I am now getting the following error:

Source 'gaff-2.11' could not be read. If this is a file, ensure that the path is correct.

I am seeing that openmmforcefields==0.13.0 removes GAFF. openmmforcefields==0.13.0 was required to resolve the above error as openmmforcefields==0.11.2 and ambertools ==23.3 were incompatible. Is there an updated yml file where the environment resolves and switching openmmforcefields versions isn't required?

Thanks!