There are some error when creat the conda environment

[wangquan-1991]

hi, i want to install the Evobind2 by using the environment.yml, but i found that this file seems to be an old version of the file, when i use this file to creat a conda environment, I encountered such a mistake:

LibMambaUnsatisfiableError: Encountered problems while solving:

• package openmmforcefields-0.11.2-pyhd8ed1ab_1 requires ambertools >=20.0,<23, but none of the providers can be installed

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.

[patrickbryant1]

Hi, you actually don't need these so you can comment them out from the env. We are working on a new distribution as some packages were updated.

[patrickbryant1]

Please try it again

[nachotu]

Hi, I try the changes you mentioned in environment.yml file but now i have trouble with jax and jaxlib:

File "/home/mambaforge/envs/evobind/lib/python3.12/site-packages/flax/configurations.py", line 42, in define_bool_state return jax_config.define_boolstate('flax' + name, default, help) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^ AttributeError: 'Config' object has no attribute 'define_bool_state'

[patrickbryant1]

We updated the env. Do a pull and try installing the env without changing it - should work

[nachotu]

it works!! thanks for your help!

Do you know if there is a way to avoid using some aminoacids (like ASP, MET AND TRP) for the peptide generation?

[patrickbryant1]

Great 👍

You can set this in the sampling script but may not be trivial.

Maybe we can create something custom to do this, but not right now.

I will close this issue as the env seems to work.

[wangquan-1991]

Thank you~