This repository has been archived by the owner on Sep 28, 2021. It is now read-only.
Releases: votca/xtp
Releases · votca/xtp
v2021.2
v2021.1
v2021
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)