[gmx-developers] Following up on conda installations and what may be lacking

Michael R Shirts Michael.Shirts at Colorado.EDU
Thu Jun 3 07:44:42 CEST 2021

Hi, all-

Following up from the meeting from 2 weeks ago, I collected a bit more information on the bioconda installation and its use in CI and testing automated workflows.  It seems that two current issues are 1) the fact that there isn't good (any?) CUDA support in the bioconda installation and 2) the fact that it only makes a single precision build.  

       I can understand how CUDA support may be too difficult given then number of targets.  However, gor some of the automated workflows we've been doing, double precision installation would be useful since it provided a much better measure of reproducibility of the workflow by minimize roundoff error in comparing small energy differences.

       Not sure if the people building it have considered these issues or not?  Not entirely clear since the webpage is not clear who is actually doing it . . . (Robin Long?).

Michael Shirts
Associate Professor
michael.shirts at colorado.edu
Phone: (303) 735-7860
Office: JSCBB C123
Department of Chemical and Biological Engineering
University of Colorado Boulder

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