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Published January 15, 2021 | Version v2021-rc.1
Software Open

votca/xtp: v2021-rc.1

Creators

  • 1. eScienceCenter Amsterdam
  • 2. @lanl
  • 3. Max Planck Institute for Polytmer Research
  • 4. @NLeSC
  • 5. Eindhoven University of Technology
  • 6. LANL
  • 7. NLeSC
  • 8. @votca
  • 9. Google
  • 10. MPI-BPC
  • 11. Technical University of Eindhoven
  • 12. Codacy

Description

  • 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)

Files

votca/xtp-v2021-rc.1.zip

Files (2.6 MB)

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md5:83b8bdeadc2b851560a9f98e07d90422
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Additional details

Related works

Is supplement to
https://github.com/votca/xtp/tree/v2021-rc.1 (URL)