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conda-forge / qe-feedstock

A conda-smithy repository for qe.
BSD 3-Clause "New" or "Revised" License
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utility scripts missing #18

Open ltalirz opened 3 years ago

ltalirz commented 3 years ago

During the EPW tutorial I noticed that there are a couple of utility scrips that QE does not install to the system when doing make install - such as the pp.py script of EPW.

Since the conda package currently only ships the binary directory (to check what is included, e.g. download zip from https://anaconda.org/conda-forge/qe/files and extract), we'll need to think how to include these.

@sponce24 any suggestions? Is there an alternative make install that installs those as well?

(for our build script ,see here )

sponce24 commented 3 years ago

I don't have a good suggestion I'm afraid. Can you ship the content of EPW/bin as well ?

Note that the same problem occurs for w90/utility/kmesh.pl and all the others there I guess ?

ltalirz commented 3 years ago

If there is no known solution for this, I would suggest that we open an issue on the QE tracker for this - @sponce24 do you agree?

I think make install should not assume that the folder where QE was built remains accessible to the users after the build. If there are extra scripts from codes that are required but not put into $prefix/bin, they should be made available somewhere else (e.g. $prefix/share/EPW/bin or similar).

This applies not only to EPW but across the board; e.g. also wannier90 has these "utility scripts" like kmesh.pl that are not installed to $prefix/bin.

mentioning @giovannipizzi for input as well

ltalirz commented 3 years ago

It seems this also applies to EPW's ZG.x executable

giovannipizzi commented 3 years ago

Indeed QE's make install also runs the make for a few other related codes (Wannier90, EPW, ...).

Indeed it would be good to

  1. add an issue to QE (ideally with a practical suggestion of how to do it for at least the two codes mentioned here).
  2. check if there is any change to be done in the codes. E.g. there is this wannier-developers/wannier90#377, I'm not sure if it's also important to have those files? (I'm a bit surprised I have to admit)
ltalirz commented 3 years ago

Hi @giovannipizzi , just to update this thread: I've opened an issue relating to this already over a month ago https://gitlab.com/QEF/q-e/-/issues/335

@ye-luo was so kind to fix the issue for zg.x but for other utility scripts we are still waiting for input from the EPW developers @sponce24 .

@giovannipizzi You'd be welcome to add your comment there on which utility scripts to add for wannier90 by default.

check if there is any change to be done in the codes. E.g. there is this make install doesn't install fortran modules wannier-developers/wannier90#377, I'm not sure if it's also important to have those files? (I'm a bit surprised I have to admit)

As explained by @ye-luo , the .mod files are required for using Wannier90 as a library https://github.com/wannier-developers/wannier90/issues/377#issuecomment-895398390

They don't take much space, so it is usually a good idea to install them.

When using cmake to install QE, the .mod files are already installed automatically.