Code Folders and files Name Last commit message Last commit date Latest commit aradi and bhourahine Update compiler version requirements in docs and CMake Apr 12, 2025 d5fd71f·Apr 12, 2025 History 5,145 Commits .github Add explicit LAPACK/BLAS installation to GiHub workflow ...
Installation Clone the repository: 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 DFT...
The presence of amino groups on the surface of the biosensors enables the installation of analyte receptors and antifouling agents such as oligo (ethylene oxide). Therefore, in this study, the electronic and structural properties of Core-Shell aminoSilica Nanoparticles are investigat...
Installation Prerequisites CMake (version >= 3.16) Fortran 2003 compatible Fortran compiler MPI-library and wrappers for your compiler ScaLAPACK and LAPACK libraries Fypp preprocessor Building and installing the library The library can be built and installed with the usual CMake-workflow: ...
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 to access MpiFx, and ensure that theconda-forgechannel is the first repository to be searched...
prg Use standard GNU installation paths Oct 13, 2020 test Removed line end whitespaces Sep 23, 2017 .gitignore Fix issues preventing sucessful build with NAG compiler. Apr 6, 2016 CHANGELOG.rst Mention fixed Ba parameter in change log Nov 10, 2021 CMakeLists.txt Bump version number and upd...