miniff issueshttps://gitlab.kwant-project.org/qt/miniff/-/issues2021-04-21T15:23:52Zhttps://gitlab.kwant-project.org/qt/miniff/-/issues/36Add a landing page2021-04-21T15:23:52ZArtem PulkinAdd a landing pagehttps://gitlab.kwant-project.org/qt/miniff/-/issues/25Build docs in CI2021-01-25T16:17:36ZArtem PulkinBuild docs in CIArtem PulkinArtem Pulkinhttps://gitlab.kwant-project.org/qt/miniff/-/issues/15Tutorials2021-05-25T13:27:41ZArtem PulkinTutorialsWe are lacking tutorials and we are working on designing them.
**What do we need to cover?**
1. Introduce basic concepts
1. function fitting: the most abstract view on the problem and the implemented solution.
Tutorials: `f...We are lacking tutorials and we are working on designing them.
**What do we need to cover?**
1. Introduce basic concepts
1. function fitting: the most abstract view on the problem and the implemented solution.
Tutorials: `fitting_1d_function.rst`.
2. neural networks: how do they enter in function fitting
3. atomic structure and classical potentials: what are atomic coordinates, energy functionals, forces, stress, boundary conditions and more
`intro.rst`
4. descriptors: what is their meaning
Tutorials: `computing_descriptors.rst`.
2. High-level usage of the package
1. data organization: what data pieces do we need and where do they go
2. fetching atomic structure data: how to collect coordinates and energies
3. normalization: demonstrate possible approaches
4. energy gradients: how they assist in fitting
5. beyond: charges, partial energies, Hamiltonian matrix elements: what can we fit beyond energies and how it is done
6. fitting and testing: example
7. using the obtained fit: how individual coordinates are turned into descriptors, propagated and differentiated for energy gradients
3. Low-level usage of the package
1. code organization: how the code is structured, what belong to where and how individual modules are related
2. potentials and cython: how to implement your own potential/descriptor
**How the above is presented?**
Tutorials will be a part of the documentation.Artem PulkinArtem Pulkinhttps://gitlab.kwant-project.org/qt/miniff/-/issues/13Add CONTRIBUTING.md containing instructions for contributing to the code and ...2021-02-15T13:29:51ZNiket AgrawalAdd CONTRIBUTING.md containing instructions for contributing to the code and also the documentationAdd CONTRIBUTING.md containing instructions for contributing to the code and also the documentation. These instructions should be separated from the README.md and put explicitly in this file.Add CONTRIBUTING.md containing instructions for contributing to the code and also the documentation. These instructions should be separated from the README.md and put explicitly in this file.Niket AgrawalNiket Agrawalhttps://gitlab.kwant-project.org/qt/miniff/-/issues/11Enable software citation2021-04-13T06:31:36ZNiket AgrawalEnable software citationGenerate a Digital object Identifier (DOI) for the software, thus enabling its proper citation in research papers or other scientific works that may use it in future. Discuss and choose a solution, for example, Zenodo.Generate a Digital object Identifier (DOI) for the software, thus enabling its proper citation in research papers or other scientific works that may use it in future. Discuss and choose a solution, for example, Zenodo.https://gitlab.kwant-project.org/qt/miniff/-/issues/10Add license2021-01-22T14:03:36ZNiket AgrawalAdd licenseAdd a license to facilitate software distribution, allow others to utilize this code, build on top of this code, etc.Add a license to facilitate software distribution, allow others to utilize this code, build on top of this code, etc.Anton AkhmerovAnton Akhmerovhttps://gitlab.kwant-project.org/qt/miniff/-/issues/8Update the Readme with an overview of the miniff project and add tutorials/ex...2021-01-05T08:58:04ZNiket AgrawalUpdate the Readme with an overview of the miniff project and add tutorials/examples describing its usageCurrently, the miniff software repository lacks the following: <br/>
A description in the Readme that gives the overview of the miniff project:
* What it does?
* Target audience?
* How to use it? - add tutorials/examples that describes h...Currently, the miniff software repository lacks the following: <br/>
A description in the Readme that gives the overview of the miniff project:
* What it does?
* Target audience?
* How to use it? - add tutorials/examples that describes how others can use miniff
In the absence of these details in the Readme, it is difficult to get an overview of the project.Artem PulkinArtem Pulkinhttps://gitlab.kwant-project.org/qt/miniff/-/issues/7Set up documentation infrastructure in the project2021-01-21T17:35:56ZNiket AgrawalSet up documentation infrastructure in the projectThe repository lacks documentation for the miniff project. A starting point can be to setup a sphnix based documentation infrastructure that renders the documentation in html and that can be integrated in the Gitlab CI so that documentat...The repository lacks documentation for the miniff project. A starting point can be to setup a sphnix based documentation infrastructure that renders the documentation in html and that can be integrated in the Gitlab CI so that documentation is built on each commit. Jupyter-sphinx extension can be considered so that jupyter notebooks in future can also be converted to documentation directly.Niket AgrawalNiket Agrawalhttps://gitlab.kwant-project.org/qt/miniff/-/issues/5Refine installation instructions2021-06-25T16:52:59ZArtem PulkinRefine installation instructions- Add Windows-specific instructions
- Work around possible names for `openmp` library during `Cython` code linking- Add Windows-specific instructions
- Work around possible names for `openmp` library during `Cython` code linkinghttps://gitlab.kwant-project.org/qt/miniff/-/issues/4Publish in package indexes2020-12-14T12:41:46ZArtem PulkinPublish in package indexesSubj.Subj.