diff --git a/README.md b/README.md index 91157f04..db2bc9e1 100644 --- a/README.md +++ b/README.md @@ -3,7 +3,8 @@ [![Latest Version](https://img.shields.io/github/v/release/dftd3/simple-dftd3)](https://github.com/dftd3/simple-dftd3/releases/latest) [![LGPL-3.0-or-later](https://img.shields.io/github/license/dftd3/simple-dftd3)](COPYING) [![CI](https://github.com/dftd3/simple-dftd3/workflows/CI/badge.svg)](https://github.com/dftd3/simple-dftd3/actions) -[![docs](https://github.com/dftd3/simple-dftd3/workflows/docs/badge.svg)](https://dftd3.github.io/simple-dftd3/) +[![Documentation](https://readthedocs.org/projects/dftd3/badge/?version=latest)](https://dftd3.readthedocs.io/en/latest/) +[![docs](https://github.com/dftd3/simple-dftd3/actions/workflows/docs.yml/badge.svg)](https://dftd3.github.io/simple-dftd3/) [![codecov](https://codecov.io/gh/dftd3/simple-dftd3/branch/main/graph/badge.svg)](https://codecov.io/gh/dftd3/simple-dftd3) A simple drop-in replacement for ``dftd3``. @@ -262,8 +263,6 @@ The user is responsible for creating and deleting the objects to avoid memory le ### Python API -[![LGTM](https://img.shields.io/lgtm/grade/python/g/dftd3/simple-dftd3.svg)](https://lgtm.com/projects/g/dftd3/simple-dftd3/context:python) - The Python API is disabled by default and can be built in-tree or out-of-tree. The in-tree build is mainly meant for end users and packages. To build the Python API with the normal project set the ``python`` option in the configuration step with diff --git a/doc/comparison.rst b/doc/comparison.rst index 57873843..ff5dcd1d 100644 --- a/doc/comparison.rst +++ b/doc/comparison.rst @@ -9,23 +9,25 @@ It is however not the only project providing an implementation of DFT-D3, many f A non-comprehensive list of DFT-D3 implementations is provided here: -============================== ========== ==================== ========================== - repository license APIs notes -============================== ========== ==================== ========================== - `dftd3`_ GPL-1.0 Fortran reference implementation - `dftd3/simple-dftd3`_ LGPL-3.0 Fortran, C, Python - `dftbplus/dftd3-lib`_ GPL-1.0 Fortran patched fork - `ehermes/ased3`_ LGPL-3.0 Python f2py, ASE - `pfnet-research/torch-dftd`_ MIT Python torch - `cuanto/libdftd3`_ GPL-3.0 Fortran, Python ctypes, pyscf - `cresset-group/dftd3`_ GPL-1.0 Fortran patched fork - `loriab/dftd3`_ GPL-1.0 Fortran patched fork, Windows - `f3rmion/dftd3`_ GPL-1.0 Fortran patched fork - `bobbypaton/pydftd3`_ MIT Python Gaussian -============================== ========== ==================== ========================== +============================== =========== ==================== ========================== + repository license APIs notes +============================== =========== ==================== ========================== + `dftd3`_ GPL-1.0 Fortran reference implementation + `dftd3/simple-dftd3`_ LGPL-3.0 Fortran, C, Python + `dftd3/tad-dftd3`_ Apache-2.0 Python torch + `dftbplus/dftd3-lib`_ GPL-1.0 Fortran patched fork (archived) + `ehermes/ased3`_ LGPL-3.0 Python f2py, ASE + `pfnet-research/torch-dftd`_ MIT Python torch + `cuanto/libdftd3`_ GPL-3.0 Fortran, Python ctypes, pyscf + `cresset-group/dftd3`_ GPL-1.0 Fortran patched fork + `loriab/dftd3`_ GPL-1.0 Fortran patched fork, Windows + `f3rmion/dftd3`_ GPL-1.0 Fortran patched fork + `bobbypaton/pydftd3`_ MIT Python Gaussian +============================== =========== ==================== ========================== .. _dftd3: http://mctc.uni-bonn.de/software/dft-d3 .. _dftd3/simple-dftd3: https://github.com/dftd3/simple-dftd3 +.. _dftd3/tad-dftd3: https://github.com/dftd3/tad-dftd3 .. _dftbplus/dftd3-lib: https://github.com/dftbplus/dftd3-lib .. _ehermes/ased3: https://github.com/ehermes/ased3 .. _pfnet-research/torch-dftd: https://github.com/pfnet-research/torch-dftd @@ -49,12 +51,18 @@ A list of projects currently using this DFT-D3 implementation is given here. General package for performing fast atomistic calculations `DFT-FE `_: Real-space DFT calculations using Finite Elements -`QCEngine `_: (WIP) +`QCEngine `_: (since 0.24.0) Quantum chemistry program executor and IO standardizer. - For current status see `qcegine#343 `_ -`Siesta `_: (WIP) +`Siesta `_: (since 5.0.0) A first-principles materials simulation code using DFT. - For current status see `siesta!70 `_ +`Psi4 `_: (since 1.9.0) + Open-Source Quantum Chemistry - an electronic structure package in C++ driven by Python. +`PySCF `: + Python-based Simulations of Chemistry Framework +`Caracal `_: + Ring polymer molecular dynamics and rate constant calculations on black-box potential energy surfaces. +`Curcuma `_: + Simple small molecular docking and conformation filtering tool. If your project is using *s-dftd3* feel free to add your project to this list. diff --git a/docs.md b/docs.md index ea7ee24f..43795ea4 100644 --- a/docs.md +++ b/docs.md @@ -3,7 +3,9 @@ project: Simple DFT-D3 summary: A simple reimplementation of the DFT-D3 dispersion model project_github: https://github.com/dftd3/simple-dftd3 project_download: https://github.com/dftd3/simple-dftd3/releases +project_website: https://dftd3.readthedocs.io author: Sebastian Ehlert +author_description: Quantum chemistry researcher developing semi-empirical quantum chemistry in Fortran and Python. github: https://github.com/awvwgk src_dir: ./src ./app