Re: [AMBER] pdb4amber works error

From: David A Case via AMBER <amber.ambermd.org>
Date: Wed, 4 Dec 2024 09:41:03 -0700

On Wed, Dec 04, 2024, LI An-Bang via AMBER wrote:
>
>I have installed Amber 24 on Ubuntu 24.04, and encountered errors with pdb4amber.
>box = np.array(box, dtype=np.float64, copy=False, subok=True)
>
>^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
>ValueError: Unable to avoid copy while creating an array as requested.
>If using `np.array(obj, copy=False)` replace it with `np.asarray(obj)` to
>allow a copy when needed (no behavior change &gt;

You apparently have a python that uses numpy version, but Amber does not
(yet) support this. Easiest is download miniconda during the CMake step, as
that will provide a python with all the needed requirements.

If you are a python guru, create an environment with numpy pinned to version
1.26.

...good luck....dac


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Dec 04 2024 - 09:01:55 PST
Custom Search