CREST version 3.0.2 🛡️

Build updates and fixes 🛠️

What's Changed

🪲 Minor bug fixes for MSREACT mode by @gorges97 in #309
🪲 Circumvent segfault due to optional arg in gcc build in #318
🪲 Fix for #320 in #322
🔒 Safer toml input parsing in #325 Unrecognized keywords will now throw a warning and stop the program immediately
🛠️ Maintenance of submodules in #328
⚙️ Update of GitHub workflows in #335
🛠️ Safer (but unfortunately still not fixed) MKL handling for ifort builds in #331
🌊 Fixing implicit solvation in tblite submodule in #331 (most important change, should now be consistent with xtb)
📦 Added a GNU/CMake static build for the continuous release, alongside the Intel build:

Full Changelog: v3.0.1...v3.0.2

Contributors

gorges97

Assets 4

07 May 13:19

pprcht

v3.0.1

1782d7d

crest version 3.0.1

CREST 3.0 Hotfixes

What's Changed

Address errors of issues #281
Restore printout of kpush, mentioned in #284
Address thread OpenMP handling issues of #284 and #285, see #289
Fix uninitialized boolean bug in gcc build #287
Fix axis bug causing #296
Address QCG issues #297 and #294
Singlepoint and optimization printout cleanup

Other Additions

Allow tblite parameter file read-in in #303
Implement dipole and atomic charges readout for tblite calculators, gfn0 and gfnff
CMake-based unit tests (run make test after building)

Full Changelog: v3.0...v3.0.1

Assets 3

06 Apr 18:30

pprcht

v3.0

d321183

crest version 3.0

What's Changed

CREST 3.0 is a major overhaul of the previous code versions. A large part of the original source code was rewritten to implement calculators, optimization, and molecular dynamics routines directly, rather than relying only on the xtb program as a subprocess.
Consequently, there are performance improvements and a significant reduction of I/O operations.

Features include:

Major code refactoring
New input file reader
Energy- and gradient-based interface for calculations
Standalone ANCOPT implementation (RF optimizer with BFGS update step in approximate normal coordinates)
Standalone MD and metadynamics module
Standalone implementation of geometrical constraints
New minimum energy crossing point (MECP) algorithm (see JCTC, 2022, 18 (10), 6370-6385.)
Integration of the tblite submodule
Integration of a GFN0-xTB submodule (see J. Phys. Chem. Lett. 2023, 14, 19, 4440–4448)
Integration of the TOML-F parser
Integration of a GFN-FF submodule
Implementation of a multi-layered multi-center ONIOM calculator (see J. Phys. Chem. B 2024, 128, 13, 3145–3156, @paw61)
Proper unit tests for the CMake build
MSREACT mode (@gorges97)
Implementation of X-HCFF (@zellerf)
Effective Hessian calculator (@GereonFeldmann)
and more ...