Hi David, thanks for the reply.
> If you try a fresh install of AmberTools20 using cmake, I think you should get a functioning pytraj.
With cmake instead of cmake3 on CentOS 7 for AmberTools20? I am trying to clarify if the key is re-installing AmberTool20 or the key is re-building AmberTool20 separately with cmake...
> (Of course, if you are not planning to use pytraj, you can ignore the
> failure....)
I used to use cpptraj a lot...not sure if it utilizes the function of pytraj....
Thanks,
Guqin
-----邮件原件-----
发件人: David A Case [mailto:david.case.rutgers.edu]
发送时间: 2021年4月15日 20:23
收件人: AMBER Mailing List <amber.ambermd.org>
主题: [ambermd.org代发]Re: [AMBER] "No module named pytraj" during make test step
On Thu, Apr 15, 2021, 石谷沁 wrote:
>
>I’m here again…so I successfully installed the serial AMBER packages.
>
>make test.serial works well except for 1 error on pytraj test.
>
>The traceback showed that program correctly used the python3.8 in
>miniconda (which was installed automatically during AMBER build)
>
>Below is the full message. Does it related to other python packages of
>the Linux platform?
>
>ModuleNotFoundError: No module named 'pytraj'
> To supplement, python was installed via Miniconda. I followed the
> prompts during build and make.
This problem comes up a lot. As best I can tell, "older" miniconda python installations are missing something that is needed to build pytraj. The current install procedure (in AmberTools20) seems to be working.
I'm cc-ing to Hai in case he has any way of debugging this problem. The build scripts don't fail (although there may be some error message hidden in there), but the pytraj module is not found.
If you try a fresh install of AmberTools20 using cmake, I think you should get a functioning pytraj.
(Of course, if you are not planning to use pytraj, you can ignore the
failure....)
...good luck....dac
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Received on Thu Apr 15 2021 - 20:30:02 PDT
