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CONTRIBUTING.md
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# How to contribute
You can contribute to this project in many ways:
# How to contribute
You can contribute to this project in many ways:
* [contributing new features or improving existing ones;](#development)
* [subscribing and partecipating to the users mailing list;](https://lists.quantum-espresso.org/mailman/listinfo/users)
* [contributing new features or improving existing ones;](#development)
* [subscribing and partecipating to the users mailing list;](https://lists.quantum-espresso.org/mailman/listinfo/users)
* [reporting bugs and proposing changes in the Issue section of the gitlab repository;](#creating-issues)
* [preparing new tests for the test suite](#adding tests)
## Development
## Development
If you want to contribute serious and non-trivial stuff ( or even simple and trivial stuff ) you just have to *fork* this repository; keep it updated;
when your contribution is ready, submit a merge request to the development branch of this repository.
After some basic tests ran by gitlab CI and approval your changes will be merged in develop.
When the whole test-suite has been tested your contribution will be merged to the master branch.
A basic guide on how to work with `git` can be found [here](https://docs.gitlab.com/ce/gitlab-basics/README.html). A more thorough introduction to `git` is provided by [proGit](https://git-scm.com/book/en/v2) online e-book
when your contribution is ready, submit a merge request to the development branch of this repository.
After some basic tests ran by gitlab CI and approval your changes will be merged in develop.
When the whole test-suite has been tested your contribution will be merged to the master branch.
#### Proposed workflow
A basic guide on how to work with `git` can be found [here](https://docs.gitlab.com/ce/gitlab-basics/README.html). A more thorough introduction to `git` is provided by [proGit](https://git-scm.com/book/en/v2) online e-book
- register on [gitlab](https://gitlab.com/users/sign_in);
#### Proposed workflow
- register on [gitlab](https://gitlab.com/users/sign_in);
- [fork the QEF/q-e project](https://docs.gitlab.com/ce/gitlab-basics/fork-project.html);
- [create a local copy of __your__ repository on your workstation(s)](https://docs.gitlab.com/ce/gitlab-basics/command-line-commands.html#clone-your-project);
- [once your contribution is ready push it into __your__ repository](https://docs.gitlab.com/ce/gitlab-basics/start-using-git.html#send-changes-to-gitlab-com);
- [once your contribution is ready push it into __your__ repository](https://docs.gitlab.com/ce/gitlab-basics/start-using-git.html#send-changes-to-gitlab-com);
- [create a merge request to the `develop` branch of QEF/q-e](https://docs.gitlab.com/ce/gitlab-basics/add-merge-request.html#how-to-create-a-merge-request)
## Development tools
[Here](dev-tools/) you can find several tools that will assist you while contributing to the QE source code.
## Creating Issues
You can report bugs and propose new developments posting on the [issue]( https://gitlab.com/QEF/q-e/issues)
section of this repository. Partecipation to the issue discussions are also a welcome contribution.
When reporting bugs try to help other partecipant to reproduce the problem by providing input and output files.
You can report bugs and propose new developments posting on the [issue]( https://gitlab.com/QEF/q-e/issues)
section of this repository. Partecipation to the issue discussions are also a welcome contribution.
When reporting bugs try to help other partecipant to reproduce the problem by providing input and output files.

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README.md
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## Modular libraries
The following libraries have been isolated and partially encapsulated in view of their release for usage in other codes as well:
- UtilXlib performing basic MPI handling, error handling, timing handling.
- FFTXlib parallel (MPI and OpenMP) distributed three-dimensional FFTs, performing also load-balanceddistribution of data (plane waves, G-vectors and real-space grids) across processors.
- LAXlib parallel distributed dense-matrix diagonalization, using ELPA, SCALapack, or a custom algorithm.
- KS Solver parallel iterative diagonalization for the Kohn-Sham Hamiltonian (represented as an operator),using block Davidson and band-by-band Conjugate-Gradient algorithms.
- LRlib performs a variety of tasks connected with (time-dependent) DFPT, to be used also in connectionwith Many-Body Perturbation Theory.
- UtilXlib: performing basic MPI handling, error handling, timing handling.
- FFTXlib: parallel (MPI and OpenMP) distributed three-dimensional FFTs, performing also load-balanced distribution of data (plane waves, G-vectors and real-space grids) across processors.
- LAXlib: parallel distributed dense-matrix diagonalization, using ELPA, SCALapack, or a custom algorithm.
- KS Solver: parallel iterative diagonalization for the Kohn-Sham Hamiltonian (represented as an operator),using block Davidson and band-by-band Conjugate-Gradient algorithms.
- LRlib: performs a variety of tasks connected with (time-dependent) DFPT, to be used also in connection with Many-Body Perturbation Theory.
## Contributing
Before contributing please read the [Contribution Guidelines](CONTRIBUTING.MD)
## LICENSE

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dev-tools/README.md
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# Dev Tools
This directory contains several tools that may be useful for developers
- `mem_counter`. A script that tracks all calls to `allocate` and `deallocate`,
appending a call to subroutine `UtilXlib/mem_counter.f90`.
Calls python script `mem_counter.py`, written by Pietro Bonfà (CINECA).
`mem_counter -h` gives information on how to use it.
- `src-normal`. A script that "normalizes" the fortran syntax to QE style.
- `src-normal`. A script that "normalizes" the fortran syntax to [QE style](#style).
Calls python script `src-normal.py`, written by Norbert Nemec.
Usage: `src-normal file1.f90 [file2.f90 ...]` or `src-normal`
- `calltree.pl`
A perl script, to be run from the root QE directory, producing in the
standard output the tree of called routines
standard output the tree of called routines
- `callhtml.pl`
As above, producing a html page with the tree of called routines
As above, producing a html page with the tree of called routines
- `release.sh`
Script for packaging releases - obsolete, to be adapted to git
- utilities for PWgui:
- Utilities for PWgui:
* `check_gui` (called via `Makefile`)
* `diff_gui_help`
* `guihelp.xsl`
* `update_gui_help`
- utilities for helpdoc (see `README.helpdoc`):
- Utilities for helpdoc (see `README.helpdoc`):
* `helpdoc`
* `helpdoc.d`
* `helpdoc.schema`
* `input_xx.xsl`
- utilities for emacs_mode:
- Utilities for emacs_mode:
* `gen-emacs-mode`
* `gen-emacs-mode.tcl`
## Coding style
This are some basic rules to follow when writting Fortran code.
* Use spaces for indentation instead of tabs (tab width 8 characters).
* Trailing whitespaces at the end the line should be removed.
* Normalize multiword keywords.
* Use capitalize version of the intrisic keywords (IF, DO, SUBROUTINE, etc.).
* Perefer the newest version of the relational (==, >, etc.) instead of the old one (.eq., .gt., etc.)

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# USAGE: src-normal.py < input.f90 > output.f90
#
# Script to normalize Fortran source code:
# a) expand tabs to spaces (tab width 8 characters
# a) expand tabs to spaces (tab width 8 characters)
# b) remove trailing space
# c) normalize multiword keywords
# d) normalize capitalization of keywords and intrinsics