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Recent Releases of crest

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


Full Changelog: https://github.com/crest-lab/crest/compare/v3.0.1...v3.0.2

- Fortran
Published by pprcht over 1 year ago

crest - 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 https://github.com/crest-lab/crest/pull/303
  • Implement dipole and atomic charges readout for tblite calculators, gfn0 and gfnff
  • CMake-based unit tests (run make test after building)

Full Changelog: https://github.com/crest-lab/crest/compare/v3.0...v3.0.1

- Fortran
Published by pprcht almost 2 years ago

crest - 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: https://github.com/crest-lab/crest/compare/v2.12...v3.0

- Fortran
Published by pprcht almost 2 years ago

crest - Continous release version

Created on 2023/09/25, 10:29 UTC by @pprcht with commit 02da01846c71ef031d47e9a544a673940506df65. 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/6298041302

- Fortran
Published by github-actions[bot] about 3 years ago

crest - 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: https://github.com/grimme-lab/crest/compare/v2.11.2...v2.12

- Fortran
Published by pprcht almost 4 years ago

crest - crest version 2.11.2

Update crest to (minor) version 2.11.2

Implementation of explicit solvation tool QCG

What's Changed

  • More robust search for MKL in CMake build files by @awvwgk in https://github.com/grimme-lab/crest/pull/71
  • Allows compilation of CREST with OpenBLAS by @awvwgk in https://github.com/grimme-lab/crest/pull/78
  • Workaround for "no convergence in svdcmp" error in RMSD module by @pprcht in https://github.com/grimme-lab/crest/pull/89
  • QCG by @cplett in https://github.com/grimme-lab/crest/pull/90

Full Changelog: https://github.com/grimme-lab/crest/compare/v2.11.1...v2.11.2

- Fortran
Published by pprcht about 4 years ago

crest - crest version 2.11.1

Update crest to (minor) version 2.11.1

Summary of changes since 2.11: - Various small fixes and printout changes (#33, #37, #46, #51, #58, #67) - Added asciidoc man page (#60)
- Improved memory handling for topology detection (#63) - Added routine for reading a file with atomic charges for GFN-FF calculations (--charges) (#63) - Added a simple PDB input format reader (#44) - New routine for additional XH orientation sampling (--hflip/--noflip). Will be conducted by default after MTD sampling (#63, #70)

- Fortran
Published by pprcht over 4 years ago

crest - crest version 2.11

Update of crest to version 2.11 (1. Feb 2021)

  • Code cleanup (pt. 2)
  • Moved crest source code to the repository
  • Rewritten ensemble sorting routine CREGEN
  • Connectivity/topology checks in CREGEN (can be turned off with --notopo)
  • Optional PCA and k-Means clustering after sorting (--cluster <number>)
  • Multiple smaller tools and improvements implemented
  • Updated input reader for Turbomole coord, .xyz and 3D .sdf (V2000,V3000) formats
  • Turned off zsort default input sorting of coordinates
  • Enabled --alpb usage (new implicit solvation model in xtb)
  • Reduced creation of files during optimizations
  • Dedicated ensemble entropy (--entropy) mode and iMTD-sMTD workflow (--v4), see preprint

- Fortran
Published by pprcht about 5 years ago

crest - crest development version 2.11

Development version of crest 2.11

  • Enabled ALPB implicit solvation usage witth the flag --alpb <solvent> (requires xtb 6.3.3 or newer)
  • Structure are now better aligned in the output ensembles
  • Defaults for ensemble sorting thresholds have been changed slightly (ethr = 0.05 kcal/mol, was 0.1 kcal/mol; bthr = 1%, was 15.0 MHz)
  • Temporary directories for the geometry optimizations are now generated (and removed) as needed, and not all at once as before

This is a preliminary (development) version of crest, a list of all updates and new features, as well as the source code will be released with the full version 2.11 later.

- Fortran
Published by pprcht over 5 years ago

crest - crest version 2.10.2

Update of version 2.10

  • Code cleanup (pt. 2)
  • New flag -gfn2//gfnff, experimental composite mode, structure generation at GFN-FF level, energies at GFN2-xTB level (singlepoint calculations)
  • New flag -trev, reverse settings for tautomerization algorithm, i.e., first deprotonation then protonation
  • Bugfix: -scratch did not copy back the crest_ensemble.xyz file :beetle:
  • New flag -keepscratch to prohibit deletion of a scratch directory
  • Some minor printout changes and fixes
  • Bugfix: input error for automatic bond constraint (-cbonds) :beetle:

This version of crest is compatible with xtb version 6.3 and following. The source code .zip and .tar.gz. below only contain the content of the repository.

- Fortran
Published by pprcht over 5 years ago

crest - crest version 2.10

Maintenance and code cleanup release.

  • Major code cleanup (pt. 1)
  • Moved crest from xtb to its own repository
  • Proper SIGTERM and SIGINT handling implemented
  • Bugfix: Repaired integer overflow in ensemble sorting routine :beetle:
  • Reduced memory consumption in ensemble sorting
  • Improved efficiency of ensemble sorting (for large ensembles)
  • Implemented automatic bond length constraint (-cbonds)

This version of crest is compatible with xtb version 6.3 and following. The source code .zip and .tar.gz. below only contain the content of the repository.

- Fortran
Published by pprcht almost 6 years ago