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vscentrum / vsc-software-stack

Central repository of easyconfigs used in the software installations on VSC clusters.
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AlphaPullDown #39

Open boegel opened 1 year ago

boegel commented 1 year ago
deniskristak commented 1 year ago

had to open issue for a dep cctbx-base. It's trying to install stuff into $EBROOTPYTHON https://github.com/cctbx/cctbx_project/issues/803

boegel commented 1 year ago

We now have two installation requests for AlphaPullDown

boegel commented 1 year ago

Update: we now have three installation requests for AlphaPullDown...

@deniskristak What's the status on this?

deniskristak commented 1 year ago

@boegel sorry, I didn't mention this issue in the PR. Here it is, we should be coming to an end: https://github.com/easybuilders/easybuild-easyconfigs/pull/17774

boegel commented 1 year ago

@deniskristak PRs merged + software installed, ready for cleanup + closing

deniskristak commented 1 year ago

cleaned up

boegel commented 1 year ago

Re-opening this, since the installation provides on top of fosscuda/2020b and Python 3.8 doesn't work correctly:


I tried to launch an example, but I think there are still some problems with the versioning. More specifically, I am getting a "AttributeError: module 'jax' has no attribute 'Array'" error message when running "from alphafold.model import model". I see that jax 0.2.19 is installed, and on foss-2020b, whereas it ought to be run with 0.3.25 according to AFPD and AF repositories.

It looks like we'll have to figure out the from-source installation of cctbx-base after all... I'll take a look at that myself, based on https://github.com/conda-forge/cctbx-base-feedstock/blob/main/recipe/build.sh

boegel commented 1 year ago

work-in-progress easyconfig for cctbx-base in https://github.com/vscentrum/vsc-software-stack/blob/wip/39_AlphaPullDown/cctbx-base.eb

boegel commented 1 year ago

cctbx-base easyconfig now works installing from source, next up is to update the AlphaPulldown easyconfig for foss/2022a...

boegel commented 1 year ago

PR for AlphaPulldown with foss/2022a: https://github.com/easybuilders/easybuild-easyconfigs/pull/18506

boegel commented 1 month ago
boegel commented 3 weeks ago

PR for 2023a update: