Continuous release version

Created on 2024/10/11, 11:31 UTC by @pprcht with commit a12cb48.
This is an automated distribution of the latest CREST version.
This version is only minimally tested and may be unstable or even crash.
Use with caution!
https://github.com/crest-lab/crest/actions/runs/11291476018

crest version 3.0.2

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

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

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 ...

Read all about the new program version in the new open access article J. Chem. Phys. 2024, 160, 114110.

New Contributors

• @GereonFeldmann
• @pitsteinbach
• @zellerf
• @gorges97
• @marcelmbn
• @paw61

Full Changelog: v2.12...v3.0

crest version 2.12

What's Changed

• Finalized QCG implementation consistent with publication JCTC, 2022, 18, 3174-3189 by @cplett in https://github.com/grimme-lab/crest/pull/94 https://github.com/grimme-lab/crest/pull/104 https://github.com/grimme-lab/crest/pull/103 https://github.com/grimme-lab/crest/pull/116
• Fixes for compiling with GCC by @awvwgk in https://github.com/grimme-lab/crest/pull/92
• Attempt at cleaning up the 'axis' routine mess across the code. by @pprcht in https://github.com/grimme-lab/crest/pull/95
• Update of topology check option --notpo by @pprcht in https://github.com/grimme-lab/crest/pull/102
• Modified CREGEN to handle relative energies in ensemble file by @pprcht in https://github.com/grimme-lab/crest/pull/113
• Changes to printouts and some code-cleanup by @pprcht in https://github.com/grimme-lab/crest/pull/118
• Several bugfixes by @cplett, @MtoLStoN, @pprcht in https://github.com/grimme-lab/crest/pull/101 https://github.com/grimme-lab/crest/pull/115 https://github.com/grimme-lab/crest/pull/117

Full Changelog: grimme-lab/crest@v2.11.2...v2.12