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Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
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This is another port of Ipopt to the Cmake build system for cross platform development. In the Windows version (tested on Linux, Windows). For Windows, Fortran libraries are pre-compiled with mingw-gfortran.
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Linear algebra package. Contains version 3.3.7 of Eigen3 plus our own modifications to enable adjoint and transpose solve for Eigen::SparseLU. The upstream URL is http://eigen.tuxfamily.org.
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stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
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Repository for DaeoToolbox, a software for differential-algebraic equations with optimization criteria (DAEO).
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A C++ linear algebra algebra focusing on tensor tree classes designed for quantum dynamics simulations and machine learning applications
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