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mala-project / mala

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
https://mala-project.github.io/mala/
BSD 3-Clause "New" or "Revised" License
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Move total energy module in separate repository #136

Closed DanielKotik closed 3 years ago

DanielKotik commented 3 years ago

Due to licensing issues (GPL) and its independence from MALA, we decided to move the total energy module outside mala. The total energy module is "just" a Python extension module which brings QE into play. See meeting notes here and here.

RandomDefaultUser commented 3 years ago

I would like to add

acangi commented 3 years ago

Another addition to the todo list

I believe, it has to be GPL-2.0 License, which is the license of Quantum Espresso

DanielKotik commented 3 years ago

@RandomDefaultUser this is the file that changes the smearing: https://github.com/mala-project/mala/blob/develop/install/total_energy_module/local_dos.f90

elcorto commented 3 years ago

@RandomDefaultUser this is the file that changes the smearing: https://github.com/mala-project/mala/blob/develop/install/total_energy_module/local_dos.f90

Ah, so there is no patch against PP/src/local_dos.f90, but instead that file is a modified version of it, got it.

RandomDefaultUser commented 3 years ago

In our todays meeting @elcorto, @lokamani, @DanielKotik talked about this again (see https://github.com/mala-project/logs/blob/main/210521.md). We decided to try out the fork instead of the repository, mainly because it should make installation easier and will (hopefully) enable us to upstream local_dos.f90 easier in the futuere. I will have created the fork and the branch ldos_variable_smearing, in which local_dos.f90. Once it is there, a new branch can be created based on it, total_energy_module, where the rest of the files can go.

RandomDefaultUser commented 3 years ago

The total energy module is now in a new repo and we can continue work there: https://gitlab.com/casus/q-e/

The branch tem_original_development has the current state of the code, based on QE 6.4.1. It can be used to install the code or to show it to the QE devs. The branch mala_develop is based on the current develop branch of QE. Further development such as the Makefile and code improvements to further our chances of getting the code back into the QE codebase should be done on this branch (or feature branches thereof). I think it also makes sense to open issues there, if necessary. I believe currently only @acangi , @elcorto and @DanielKotik have access to this repository. We should probably add more people from the MALA dev team to it.

RandomDefaultUser commented 3 years ago

I did not add any code from (https://github.com/mala-project/mala/tree/te_for_qe6.6) to the repo on gitlab. As we are planning to make the installation process nice with a Makefile there is no real need for it.

elcorto commented 3 years ago

@elcorto, @DanielKotik and @lokamani will work on simplifying the TEM build (rm hard-coded object file from scripts, ...) in tem_original_development based on 6.4.1 since that is is known to work.

elcorto commented 3 years ago

All futher details about integration into QE will be tracked in this MR against QE, as well as all those issues.

RandomDefaultUser commented 3 years ago

All futher details about integration into QE will be tracked in this MR against QE, as well as all those issues.

Should we close this issue here then?

elcorto commented 3 years ago

Should we close this issue here then?

The docs point to the QE fork over at gitlab.com, so that's OK even though the branches over there are moving targets, as long as we don't have lots of outside users.

There are still 3 files in install/total_energy_module/ (develop), what about those?

RandomDefaultUser commented 3 years ago

These will be deleted by #148.

elcorto commented 3 years ago

These will be deleted by #148.

OK then we can close this one here I guess.