Git submodules with precomputed ABINIT files

This directory contains git submodules with precomputed netcdf or text files. These files are used in selected ABINIT tutorials to bypass the preliminary steps (e.g. expensive GS/DFPT calculations). We use netcdf or text files since these formats are portable across different architectures contrarily to Fortran binary files that are not portable due to hardware-endianess.

The advantage of such git-module-based approach is that, in the tutorials, we can focus on the most important part of the calculation without having to waste time to generate the required files. Moreover this improves the stability of the automatic tests as well as user experience. The disadvantage is that including all these files in the official distribution would increase the size of tarball file. This is the reason, why we decided to host these external files on github repos that are included here as submodules. These submodules are not included in the official tarball file: the directory modules_with_data is indeed listed in ~abinit/config/specs/junk.conf.

Users interested in running tutorials based on git submodules can easily download the data from the internet or use git directly to fetch the repository from the internet. For a quick intro to submodules, please consult the official documentation.

Also, note that the ABINIT test suite is submodule-aware. A test that requires a submodule, must declare it in the files section with the syntax.

#%% [files]
#%% use_git_submodule = MgO_eph_zpr

In the ABINIT input file, the location of the precomputed file can be passed via strings, e.g.:

getden_filepath "MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_DEN.nc"

structure "abifile:MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_DEN.nc"

At runtime, runtests.py will create inside the working directory of the test a symbolic link that points to e.g. ~abinit/tests/modules_with_data/MgO_eph_zpr/

For an example, see tutorespfn/Input/teph4zpr_3.in

git submodule update --remote --init

[submodule “tests/modules_with_data/MgO_eph_zpr”] path = tests/modules_with_data/MgO_eph_zpr url = https://github.com/abinit/MgO_eph_zpr.git branch = master

To add a new submodule, use:

git submodule add https://github.com/abinit/MgO_eph_zpr.git

that will add the following section to ~abinit/gitmodules.

[submodule “tests/modules_with_data/MgO_eph_zpr”] path = tests/modules_with_data/MgO_eph_zpr url = git://github.com/abinit/MgO_eph_zpr.git branch = master