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Amber-MD / pytraj

Python interface of cpptraj

Home Page:https://amber-md.github.io/pytraj

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Installation error of pytraj with pip

RajarshiRay25 opened this issue · comments

commented

I have been working with pytraj for certain time for my college projects . however recently while trying to install and import the library.the following error is showing :

Collecting pytraj==1.0.9
Downloading pytraj-1.0.9.tar.gz (19.9 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 19.9/19.9 MB 27.0 MB/s eta 0:00:00
error: subprocess-exited-with-error

× python setup.py egg_info did not run successfully.
│ exit code: 1
╰─> See above for output.

note: This error originates from a subprocess, and is likely not a problem with pip.
Preparing metadata (setup.py) ... error
error: metadata-generation-failed

× Encountered error while generating package metadata.
╰─> See above for output.

note: This is an issue with the package mentioned above, not pip.
hint: See above for details.

please help

commented

Hey,

So from the README, pip support has been removed since python 3.9, so the preferred and:

"The best way is to install AmberTools via conda: conda install -c conda-forge ambertools compilers (https://ambermd.org/GetAmber.php)"

Nevertheless, I'll try to work on updating support with a PR, but until then you should use that method.

commented

Hey,

So from the README, pip support has been removed since python 3.9, so the preferred and:

"The best way is to install AmberTools via conda: conda install -c conda-forge ambertools compilers (https://ambermd.org/GetAmber.php)"

Nevertheless, I'll try to work on updating support with a PR, but until then you should use that method.

Thank you sir. However i followed the error message and performed several installations of cpptraj and certain dependancies along with pytraj. and now its properly working.

commented

Nevertheless, I'll try to work on updating support with a PR,

@VSandwar74 what do you have in mind? I stop supporting pip install because I can not keep up with building the wheel file for it. Install pytraj from source via pip is painful, it would be better to install for github.

image

commented

@VSandwar74 One possible (and much easier) is to download the AmberTools conda build and write a script to pack the pytraj to a standalone version. It might takes time to resolve the library paths.