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CREST Release 3.0.x

CREST 3.0

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)


CREST 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)

CREST 3.0

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

Features include:

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Copyright © 2022-2024 Philipp Pracht.

CREST is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.