On Tue, Apr 08, 2025, FyD via AMBER wrote:
>CentOS 7.6 + devtoolset8
>E ValueError: Unable to avoid copy while creating an array as requested.
>E If using `np.array(obj, copy=False)` replace it with
>`np.asarray(obj)` to allow a copy when needed (no behavior change in
>NumPy 1.x).
This looks like you have numpy2, but pytraj still requires numpy 1.26.
Try this:
amber.python
>>> import numpy
>>> print(numpy.__version__)
If this has a version beginning with "2" (e.g. 2.2.2), you will probably
have a broken pytraj. The miniconda download script for AmberTools pins
numpy to 1.26, so I'm not sure what might be going on. Make sure that the
python that "amber.python" points to is the same python as is in your PATH
variable.
All of your errors seem to involve the numpy version, not the python
version.
I hope this gets you started in the right direction for debugging.
....dac
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Received on Tue Apr 08 2025 - 14:00:02 PDT
