GitLab

The E-CAM Library is a collection of software, applications and tools relevant to the target research community of E-CAM.

Electronic Structure Library Demonstrator showing how to build a basic plane-wave/LCAO code from ESL components. Please note that this is a mirror of https://gitlab.com/ElectronicStructureLibrary/esl-demo.

Solvers for quantum atomic radial equations

This repository is home to the modules that are generated by the Electronic Structure work package (including from ESDWs, post-docs and other sources).

This repository contains all of the source codes related to the E-CAM Particle Insertion modules

Library implementing the orbital minimization method for solving the Kohn-Sham equation as a generalized eigenvalue problem. Please note that this is a mirror of https://gitlab.com/ElectronicStructureLibrary/omm-bundle.

Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling

The E-CAM Library is a collection of software, applications and tools relevant to the target research community of E-CAM.

Tutorial notebooks on writing Python bindings for C, C++, and Fortran. This material is for the E-CAM ESDW: Intelligent HTC 2018 in Turin.

Parallel Iterative Kohn-Sham Solvers (PIKSS)

Create a minimal version of a MD package (In the first place we use Espresso++) with an HPC layer managed by a the HPX, Charm++ and/or Kokkos or a combination of Charm++.

Collection of easyconfig files for the ESL. Please note that this is a mirror of https://gitlab.com/ElectronicStructureLibrary/esl-easyconfigs.

This repository is home to the modules that are generated by the Classical MD work package (including from ESDWs, post-docs and other sources).

shooting range shooter for openpathsampling

Library for the orbital minimization method (OMM) for solving the Kohn-Sham equation.

This repository is home to the modules that are generated by the Quantum Dynamics work package (including from ESDWs, post-docs and other sources).

Additional examples from E-CAM modules that have been incorporated into OpenPathSampling.

Wrap around the EasyBuild bootstrap script for systems without the module command

Library implementing the orbital minimization method for solving the Kohn-Sham equation as a generalized eigenvalue problem