diff --git a/Doxyfile b/Doxyfile index 7dc1c8135..36116611b 100644 --- a/Doxyfile +++ b/Doxyfile @@ -38,7 +38,7 @@ PROJECT_NAME = "DFT-FE" # could be handy for archiving the generated documentation or if some version # control system is used. -PROJECT_NUMBER = "1.1.0-pre" +PROJECT_NUMBER = "1.2" # Using the PROJECT_BRIEF tag one can provide an optional one line description # for a project that appears at the top of each page and should give viewer a diff --git a/README.md b/README.md index 7e0e71039..f7fecdec1 100644 --- a/README.md +++ b/README.md @@ -6,26 +6,25 @@ About ----- DFT-FE is a C++ code for materials modeling from first principles using Kohn-Sham density functional theory. The origins of DFT-FE were in the [Computational Materials Physics Group](http://www-personal.umich.edu/~vikramg) at the University of Michigan, Ann Arbor, with Vikram Gavini, Professor of Mechanical Engineering and Materials Science & Engineering, as the principal investigator broadly overseeing the effort. The current development efforts span across the [Computational Materials Physics Group](http://www-personal.umich.edu/~vikramg) (Prof. Vikram Gavini, Dr. Sambit Das) at the University of Michigan and the [MATRIX lab](http://cds.iisc.ac.in/faculty/phanim/) (Prof. Phani Motamarri) at the Indian Institute of Science. -DFT-FE is based on an adaptive finite-element discretization that handles pseudopotential and all-electron calculations in the same framework, and incorporates scalable and efficient solvers for the solution of the Kohn-Sham equations. Importantly, DFT-FE can handle periodic, semi-periodic and non-periodic boundary conditions and general geometries. DFT-FE can be run on massively parallel many-core CPU and hybrid CPU-GPU architectures (tested up to ~200,000 cores on many-core CPUs and ~24,000 GPUs on hybrid CPU-GPU architectures). DFT-FE is capable of fast and accurate large-scale pseudopotential DFT calculations, reaching 50,000-100,000 electrons. +DFT-FE is based on an adaptive finite-element discretization that handles pseudopotential and all-electron calculations in the same framework, and incorporates scalable and efficient solvers for the solution of the Kohn-Sham equations. Importantly, DFT-FE can handle periodic, semi-periodic and non-periodic boundary conditions and general geometries. DFT-FE can be run on massively parallel many-core CPU and hybrid CPU-GPU architectures (tested up to ~200,000 cores on many-core CPUs and ~40,000 GPUs on hybrid CPU-GPU architectures). DFT-FE is capable of fast and accurate large-scale pseudopotential DFT calculations, reaching 600,000 electrons. Installation instructions ------------------------- DFT-FE code builds on top of the deal.II library for everything that has to do with finite elements, geometries, meshes, etc., and, through deal.II on p4est for parallel adaptive mesh handling. -The steps to install the necessary dependencies and DFT-FE itself are described in the *Installation* section of the DFT-FE manual (download the development version manual [here](https://github.com/dftfeDevelopers/dftfe/blob/manual/manual-develop.pdf)). +The steps to install the necessary dependencies and DFT-FE itself are described in the *Installation* section of the DFT-FE manual (download the release version manual [here](https://github.com/dftfeDevelopers/dftfe/blob/manual/manual-release1.2.pdf)). -We have created several shell based installation scripts for the development version of DFT-FE (`publicGithubDevelop` branch) on various machines: - - [OLCF Frontier](https://github.com/dftfeDevelopers/install_DFTFE/tree/frontierDevelop) - - [NERSC Perlmutter](https://github.com/dftfeDevelopers/install_DFTFE/tree/perlmutterDevelop) - - [ALCF Polaris](https://github.com/dftfeDevelopers/install_DFTFE/tree/polarisScript) - - [UMICH Greatlakes](https://github.com/dftfeDevelopers/install_DFTFE/tree/greatlakesDevelop) +We have created several shell based installation scripts for the current release version of DFT-FE (`release(*)` branch) on various machines: + - [OLCF Frontier](https://github.com/dftfeDevelopers/install_DFTFE/tree/frontierCurrentRelease) + - [NERSC Perlmutter](https://github.com/dftfeDevelopers/install_DFTFE/tree/perlmutterCurrentRelease) + - [UMICH Greatlakes](https://github.com/dftfeDevelopers/install_DFTFE/tree/greatlakesCurrentRelease) Running DFT-FE -------------- -Instructions on how to run DFT-FE including demo examples can also be found in the *Running DFT-FE* section of the manual (download the development version manual [here](https://github.com/dftfeDevelopers/dftfe/blob/manual/manual-develop.pdf)). Beyond the demo examples in the manual, we also refer to our [benchmarks repository](https://github.com/dftfeDevelopers/dftfe-benchmarks) which contains several accuracy and performance benchmarks on a range of system sizes. +Instructions on how to run DFT-FE including demo examples can also be found in the *Running DFT-FE* section of the manual (download the release version manual [here](https://github.com/dftfeDevelopers/dftfe/blob/manual/manual-release1.2.pdf)). Beyond the demo examples in the manual, we also refer to our [benchmarks repository](https://github.com/dftfeDevelopers/dftfe-benchmarks/tree/release1.2) which contains several accuracy benchmarks demonstrating the various capabilites of DFT-FE such as different boundary conditions, XC functionals (GGA, MGGA, DFT+U), calculations on magnetic materials, structural relaxation and Nudged Elastic Band calculations. Further, several post-processing capabilites such as band-structure and density of states are demonstrated. The same repository also includes performance benchmarks on a range of system sizes. Contributing to DFT-FE diff --git a/src/main.cc b/src/main.cc index 064f439ee..d8d2a9430 100644 --- a/src/main.cc +++ b/src/main.cc @@ -115,7 +115,7 @@ main(int argc, char *argv[]) << "==========================================================================================================" << std::endl; std::cout - << " Welcome to the Open Source program DFT-FE version 1.1.0-pre " + << " Welcome to the Open Source program DFT-FE version 1.2 " << std::endl; std::cout << "This is a C++ code for materials modeling from first principles using Kohn-Sham density functional theory." diff --git a/version b/version index eecb4d3f1..7b02e5b3c 100644 --- a/version +++ b/version @@ -1 +1 @@ -1.1.0-pre +1.2