v2021-rc.1

• 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 for iqm in internal and external DFT (#483)
• added versions to output files (#523)
• write an empty state file if it does not exist yet (#526)
• fix double unit conversion (#531)
• Unittests can read input and reference values from files (#529)
• fix double SCF in ORCA keyword line (#533)
• xtp internally uses only single shells. (#539)
• Refactor orbital reordering (#537)
• fix build with clang-11 (#546)
• Add a molden parser to xtp (#547)
• Correct self-energy frequency derivative (#550)
• fix multiline orca keyword (#552)
• Contour Deformation Approach (CDA) for self-energy implemented (#4, #548)
• BSE with perturbative dynamical screening (#3, #560)
• Correction of full BSE energy contribution in analysis output (#560)
• Bump required CMake version to 3.12 (#568)
• Refactored calculator interface (#570)
• Fixed boost test deprecation warnings (#569)
• Refactored CUDA-OpenMP integration (#571)
• replaced own integrals with the libint library (#559)
• improved kmc output (#574)
• fix build on Ubuntu 16.04 (#577)
• use unique_ptr in factory (#581)
• fix QMMM with QP (#590, #591)
• fix bug in setCenter of AODipole (#593)
• extra check in orca unit test (#594)
• fixed atomid numbering while adding containers (#599)
• added tool for automatic mapping file generation (#595)
• Added GPU support for RPA (#601)
• fixed int64 interface to RDKIT (#602)
• remove kokkos dependent ewald (#612)
• fixed Sphinx warnings (#609)
• better error for exceeded angular momentum in libint (#613)
• fixed wrong QP-QMMM energy with non-zero QPmin (#620)
• fixed density analysis options (#627)
• Use libint transformation matrices (#630)
• Added script to extract orbitals from qmmm statefile (#629)
• clean up XTP app message (#631)
• fixed EXX 3c mode (#640)