Posts in release
- 15 May 2022
We are happy to release a new version of
xtb with exciting new features.
First of all, we improved the user-friendliness of the error messages in the geometry reader by adopting our IO-library, which is already in wide use in dftd4, gcp and other projects.
No more invalid input provided obscure error messages, but actual pointers on what went wrong with the input.
We also improved the capability of existing geometry readers to keep up to date with the parent programs, for example we now support the
$eht charge=0 unpaired=0 line to set the system charge and number of unpaired electrons, which was added in a Turbomole 7.5.
Furthermore, we are happy to have now support for QChem molecule files (
.qchem), FHI-aims geometry inputs (
geometry.in) and QCSchema formatted JSON (
- 13 December 2021
A new version of DFTB+ is now available with support for the xTB methods. Due to the integration in DFTB+ most of the features available for the DFTB Hamiltonian can be readily used with the xTB Hamiltonians as well, including periodic calculations with k-point sampling, geometry optimizations, molecular dynamics and frequency calculations. Both GFN1-xTB and GFN2-xTB are available for the DFTB+ version 21.2 at the moment.
Furthermore, we integrated parts the battle-proven rational function optimizer from
xtb --opt into DFTB+ to allow fast and robust geometry optimizations both for molecular and periodic systems.
Preliminary tests show an order of magnitude improvements in the convergence compared with the previous default (c.f. dftbplus#862).
- 27 August 2021
This new update of the QCxMS program is linked against the AVX2 processor extension for increased performance. CID and EI runmode changes and bugfixes are implemented. The local run-script pqcxms was re-written and now performs better for parallel calculations.
For a detailed description of all changes, check out the GitHub repository.
- 06 August 2021
This new update of the QCxMS program changes the way xtb is used inside the code. Instead of a standalone implementation of xtb version 5.8.1 in the source code, we switched to using the tblite library, which allows updates to the latest version of xtb. This, in return, leads to a significant increase in the computational speed of calculations done with the GFNn-xTB methods, while keeping the code independent from third party software.
Furthermore, the PlotMS program has been updated as well.
- 10 June 2021
We released a new version of
xtb with a significantly improved memory footprint for large scale calculations and improved parallelisation for frequency calculations.
The parallel evaluation of hessians with GFN-FF is now possible, overall we improved the stablility of the parallelisation which was slightly degraded in version 6.4.0.
For xTB calculations the required
OMP_STACKSIZE has been significantly reduced by restructuring the integral evaluation slightly.
Also, this version of
xtb now supports the COSMO/CPCM solvation model using the ddPCM library.
- 10 June 2021
Recently, we released the QCxMS program for calculating EI and CID mass spectra using molecular dynamics. The project moved to GitHub under the @qcxms namespace and will soon become an open source project, as soon as all major bugs are fixed.
In this second update, we have started to update the output information provided by the program and especially the cid module and improved the way the automated general run-type of the CID module detemines the number of collisions. This in turn leads to a greater number of collisions in the simulation than in the versions before.
- 03 May 2021
We released a new version of DFT-D4 further expanding the functionality of the Python API and the integration with QCEngine and ASE. In this process we simplified the installation of the Python extension module which should now also be possible with pip. The DFT-D4 program can now also calculate pairwise resolved dispersion energies, both for the pairwise additive and pairwise non-additive contributions to the total dispersion energy.
Find the complete release notes here.