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Acellera / htmd

HTMD: Programming Environment for Molecular Discovery
https://software.acellera.com/docs/latest/htmd/index.html
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unable to install HTMD=1.13.10 #1031

Closed Lizeerd closed 1 year ago

Lizeerd commented 2 years ago

i want to use the tool 'deeplyrough' which need htmd=1.13.10, ref: https://github.com/BenevolentAI/DeeplyTough env: linux-64, python=3.6

if i run the following code: "conda install -c acellera -c conda-forge htmd=1.13.10" it raised: "PackagesNotFoundError: The following packages are not available from current channels"

then i tried to install it directly from github --tag=1.13.0 with the following code "curl -LO https://github.com/Acellera/htmd/archive/refs/tags/1.13.10.tar.gz && \ tar -xvzf 1.13.10.tar.gz && rm 1.13.10.tar.gz && cd htmd-1.13.10 && \ python setup.py install && \ cd .. && \ rm -rf htmd-1.13.10;" and it returned: "Processing dependencies for htmd==0.0.0 Finished processing dependencies for htmd==0.0.0" which actually didn't installed successfully

so how can i install htmd-1.13.10

stefdoerr commented 2 years ago

hi @Lizeerd , can you give my fork a try? https://github.com/stefdoerr/DeeplyTough I updated their code to use moleculekit but I don't have time to test it. If it works fine for you I will make it a pull request for them to accept