The project ishosted on github. Please checkCONTRIBUTING.rstand theDFTB+ developers guidefor guide lines. We are looking forward to your pull request! DFTB+ is released under the GNU Lesser General Public License. See the includedLICENSEfile for the detailed licensing conditions. ...
git clone https://github.com/djyaron/DFTBML.git cd DFTBML Create and activate the virtual environment conda env create -f environment.yml conda activate DFTBML Verify that everything works by running tox: tox Run the directory_setup.py file cd DFTBML python directory_setup.py If...
The documentation is included inside the repository, but is also available atdftbplus.github.io. Installation Prerequisites CMake (version >= 3.16) Fortran 2003 compatible Fortran compiler MPI-library and wrappers for your compiler ScaLAPACK and LAPACK libraries ...
The documentation is included inside the repository, but is also available atdftbplus.github.io. Installation The preferred way of obtaining MpiFx is to install it via the Conda package management framework usingMinicondaorAnaconda. Make sure to add/enable theconda-forgechannel in order to be able...
Library version of S. Grimmes DFTD3 code. Contribute to dftbplus/dftd3-lib development by creating an account on GitHub.
Sanchez他们组应该还是用DFTB+ 你在github里面左上角选择Ehrenfest下载，然后再编译，我记得这部分是一个...