Re: [AMBER] problems installing Amber20 + AmberTools21 parallel version with open-mpi

From: David A Case <david.case.rutgers.edu>
Date: Wed, 16 Mar 2022 08:18:31 -0400

On Tue, Mar 15, 2022, Antonija Tomić wrote:
>
>Using -DBUILD_PYTHON=FALSE I finally managed to install parallel
>version of Amber. However, I am not able to perform the tests (this is
>probably expected?). This is what I get after "make test.parallel":
>
>Error: Could not import Amber Python modules!
> Probably your Amber Python environment was not set up correctly.

This is clearly a bug. Developers: the "test.serial" target has logic
to decide if python is present or not, but this was never copied over into
the other test targets, like test.parallel.

A possible workaround: edit the $AMBERHOME/AmberTools/test/test_check.sh
script, and comment out the "error()" call at about line 110.

...thanks for the report....dac


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Received on Wed Mar 16 2022 - 05:30:02 PDT
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