votca/xtp: v2021-rc.1

• Main Authors: Jens, Christoph Junghans, Denis Andrienko, felipe zapata, Bjoern Baumeier, Joshua S Brown, Ruben Gerritsen, Nicolas Renaud, pmadhikar, Votca Bot, James Kirkpatrick, gtirimbo, rhalver, Majklikikik, Yuriy Khalak, Onur Caylak, Alexander Malafeev, Behnaz, floaltvater, JavierSijen, Codacy Badger
• Format: Software
• Language: unknown
• Published: 2021
• Subjects: Sphinx; Orca
• Online Access: https://zenodo.org/record/4444197; https://doi.org/10.5281/zenodo.4444197

G0W0 rpa energies are fixed in BSE (#383) Hqp part of BSE can be separate from QP range (#388) Fixed Cuda implementation (#391) Plain, linear, and Anderson mixing in evGW Use a general syntax to represent all QMPackages input (#318) Remove support for both Gaussian and NWChem (#318) Fixed executable path check (#400) Usage of offdiagonal elements of Hqp in BSE optional, default: with offdiagonals (#402) refactored MO reordering of external QMPackages (#406) Add defaults to XML (#319, #413) fix build with gcc-10 (#422, #424) Add name command line argument (#426) fix usage of PROJECT_SOURCE_DIR in cmake (#431) check that temperature is positive for KMC (#432) document cmake options and packages (#434) remove long gone MKL option for gitlab-ci (#435) add documentation using Sphinx (#433, #615) add kokkos-based Ewald solver (#444, #446, #485) allow multiple choices for the calculator options (#442, #445) move bsecoupling defaults to xml (#451) address missing includes (#452) fix readjobfiles path (#453) standardising include order and style in header files (#448) changed to OpenMP reductions instead of hand crafted solutions (#466, #471, #493) switch to GitHub Actions as CI (#467, #474, #477, #482, #500, #502, #518, #549, #637) move tutorial to its own repo (#450) removed share/packages folder (#475) copy orca *.gbw files in eqm (#472) improve mkl support (#479) add def2-tzvp, def2-tzvpp, def2-qzvp, def2-qzvpp for Rb,I,Ag,Xe (#480) create a map between orca and libxc functional names (#461) fix path to share/data (#486, #487) remove special XML symbols (#488) standardize includes in src files (#462) add cmake exported target (#489) update codacy badge (#490) add mkl builds to CI (#496) convert markdown to rst (#497) enable CXX only in CMake (#499) implement RPA correlation energy (#498) added verbose option for rootfinder (#503) fix orca pointcharges (#504) remove constant cutoff from neighborlist (#508, #509) fix default and flags properties issue (#511) add more checks to the dft_parse_part (#510) add NOSCF option ...