Package list votca-xtp / lintian-fixes/main CHANGELOG.md
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For more detailed information about the changes see the history of the
[repository](https://github.com/votca/xtp/commits/master).

## Version 1.6.4 (released 12.01.21)
* fix build on openSUSE (#622)
* Refactored logger (#625)

## Version 1.6.3 (released 09.12.20)
* switch to ghcr.io for CI (#555)
* fixing Gaussian guess read keyword (#562, #563)
* improved kmc output (#575)
* use master .clang-format in format action (#582, #584)
* strip windows line endings in readers (#596)

## Version 1.6.2 _SuperGitta_ (released 22.08.20)
* move CI to GitHub Actions (#512, #514, #516, #519)
* add more checks to the dft_parse_part (#521)
* make unit tests work in parallel (#530)

## Version 1.6.1 (released 21.06.20)
* fix warnings on Ubuntu 20.04 (#438, #460)
* remove obsolete boost define (#440)

## Version 1.6 _SuperPelagia_ (released 17.04.20)
* fix 32-bit build (#381, #380)
* remove duplicated basissets (#384, #386, #387)
* fix clang-10 warnings (#394)
* fix unit_test_eeinteractor on OpenSUSE (#341, #428)

## Version 1.6_rc2 (released 10.02.20)
* fix remove giant logo from tarball (#337)
* fix assertions related to GLIBCXX_ASSERTIONS (#345)
* remove unused boost serialisation (#346)
* fix build on 32-bit archs (#347)
* add ENABLE_HIGH_MEMORY_TESTS cmake option (#356)
* fix copyright (#363)
* remove old doxygen target (#365)
* fix some gcc10 warnings (#376)
* Add external fields to dft calculations (#351, #353)
* added def2 and cc basis sets (#355)
* added apdft (#350)
* added test to cubefile reader (#344)
* fix state tracker (#333)
* grid class refator (#335)
* changed ppm screening (#371)

## Version 1.6_rc1 (released 04.12.19)
 * completely new statefile in hdf5 format for larger systems
 * new electrostatics with PCG solver
 * new QM/MM engine with freely configurable regions
 * exact GW-BSE for small systems
 * new iterative matrix solvers for large systems
 * CUDA support for parts of GW-BSE
 * full LAMMPS support
 * improved testing
 * new tutorial with more functionality
 * deleted netbeans support
 * removed old manual
 * Major CMake refactor
 
## Version 1.5.1 (released 20.11.19)
 * remove exit() calls in the library
 * fix build on CentOs7

## Version 1.5 _SuperVictor_ (released 31.01.19)
* enable gitlab CI

## Version 1.5_rc3 (released 19.01.19)
* travis: fixed bug in building tags

## Version 1.5_rc2 (released 16.01.19)
* fix parallel build of manual
* fix usage on inkscape on arm arch
* clean up namespace in header

## Version 1.5_rc1 (released 28.12.18)
* optimized GW-BSE code and integral engine
* added closed shell DFT code which supports hybrid functionals
* removed ctp dependency
* atm no support for site energy calculation
* CHELPG fit for ground and excited states
* merged igwbse and idft into one calculator
* added unit and integration test
* improved geometry optimiser
* replaced ublas with Eigen3
* replaced boost serialisation with hdf5 files

## Version 1.4.1 (released 02.09.17)

* fix pkg-config file

## Version 1.4 (released 29.10.16)

* fixed a bug in gwbse
* added missing copyright
* cmake: fixed underlinking

## Version 1.4_rc1 (released 26.09.16)

* include manual
* an extension of the whole workflow from: electrons and holes, to singlet and triplet excitons
* a fully functional GW-BSE code optimized for: molecular properties, including excited state geometry optimizsation
* Inclusion of LIBXC to calculate Exchange correlation matrices
* allowing interfacing GW-BSE with many quantum mechanical packages
* support for ORCA DFT package
* framework to use stochastic models to generate larger system
* better performance of larger systems
* new calculators: egwbse,igwbse,ewald,.....
* support for intel mkl library and compilers for better performance
* A periodic polarisation embedding: to calculate classical configuration energies without cutoffs
* xtp_update_exciton to update state file to newest format
* integration of moo and kmc into xtp for easier installation
* kmc_lifetime calculator to simulate exciton movement with lifetimes
* partialcharges to extract atomic charges from qm calculation
* renaming from ctp to xtp
* many bugfixes

## Version 1.3 (released XX.09.15)

* new executables: ctp_tools, ctp_dump, ctp_parallel, xtp_testsuite, xtp_update
* ctp_tools wraps light-weight tools that assist e.g. in generating the system mapping file
* ctp_dump extracts information from the state file to human-readable format
* ctp_parallel wraps heavy-duty job-based calculators: allows synchronization across processes
* ctp_testsuite provides an easy-to-use environment to run: selected tests, individual calculators
* ctp_update updates an existent state file to the current version
* new calculators: edft, idft, pdb2map, xqmultipole, ...
* edft / idft: provide interfaces to the GAUSSIAN, TURBOMOLE & NWCHEM package, using packages computes: couplings, internal energies, partial charges
* pdb2map (generates a system mapping file from an input coordinate file)
* xqmultipole computes classical configuration energies of: charged clusters embedded in a molecular environment
* enhanced usability via the command-line help, tutorial & test-suite
* a GUI tutorial assists with the first practical steps in using VOTCA-CTP
* an extended and homogenized help system provides: short infos on individual calculator options from the command line

## Version 1.0 (released 23.10.11)

* parallel evaluation of site energies using: Thole model + GDMA - Tinker no longer required
* much clearer input files (and many more checks for input errors)
* most of calculators are parallel and can be used on a cluster
* bug in zindo/ctp interface fixed
* state file now contains: the atomistic trajectory, rigid fragments, conjugated segments
* support for several MD frames