Incompatible dependencies for ambertools/openmmforcefields

[dominik-handler]

Hi,

while installing Cfold locally I came across the following dependency problems:

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.

All the best,
Dominik

[patrickbryant1]

Hi, you can skip these packages (they are not needed). There's also a pip list with the requirements. We will try to update the environment to avoid these warnings shortly.

Best,

Patrick

[ngoldb]

for me it worked with:

openmmforcefields=0.13.0=pyhd8ed1ab_0
ambertools=23.3=py312h1577c9a_6
tf-nightly==2.17.0.dev20240605
tb-nightly==2.17.0a20240214
flatbuffers==24.3.25
keras-nightly==3.5.0.dev2024090303
flax==0.9.0
jax==0.4.31

[vkuzniak]

@patrickbryant1, would we help to push new .yml with working changes? And if you can add Dockerfile it'll be the best option, because many devs have different version of CUDA and CuDNN.

[patrickbryant1]

Hi,

Yes, this would be great. Different users have different requirements, but most seem to like Honda that's why we stick to this. Thanks for the docker recommendation though.

Best,

Patrick