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The E-CAM Library is a collection of software, applications and tools relevant to the target research community of E-CAM.
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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.
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Solvers for quantum atomic radial equations
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This repository is home to the modules that are generated by the Electronic Structure work package (including from ESDWs, post-docs and other sources).
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This repository contains all of the source codes related to the E-CAM Particle Insertion modules
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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.
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Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling
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The E-CAM Library is a collection of software, applications and tools relevant to the target research community of E-CAM.
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Tutorial notebooks on writing Python bindings for C, C++, and Fortran. This material is for the E-CAM ESDW: Intelligent HTC 2018 in Turin.
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Parallel Iterative Kohn-Sham Solvers (PIKSS)
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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++.
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Collection of easyconfig files for the ESL. Please note that this is a mirror of https://gitlab.com/ElectronicStructureLibrary/esl-easyconfigs.
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This repository is home to the modules that are generated by the Classical MD work package (including from ESDWs, post-docs and other sources).
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shooting range shooter for openpathsampling
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Library for the orbital minimization method (OMM) for solving the Kohn-Sham equation.
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This repository is home to the modules that are generated by the Quantum Dynamics work package (including from ESDWs, post-docs and other sources).
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Additional examples from E-CAM modules that have been incorporated into OpenPathSampling.
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Wrap around the EasyBuild bootstrap script for systems without the module command
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Library implementing the orbital minimization method for solving the Kohn-Sham equation as a generalized eigenvalue problem