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CREST 3.0 pre-release#250

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pprcht merged 182 commits intocrest-lab:mastercrest-lab/crest:masterfrom pprcht:3.0prereleasepprcht/crest:3.0prereleaseCopy head branch name to clipboardJan 20, 2024

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Commits on Dec 2, 2021

• Start work on new project, non-adiabatic searches

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Commits on Dec 13, 2021

• First basic implemntations of MD and xtb calls

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Commits on Dec 15, 2021

• Implementation of RMSD metadynamics

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Commits on Dec 17, 2021

• Implemented energy and gradient of "standard" metadynamics

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Commits on Dec 21, 2021

• Implementation of some simple constraining potentials (bond,angle,torsion)

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• Merge 'QCG' into devel

  

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• Merge GCC compilation fix into devel

  

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Commits on Dec 24, 2021

• Attempt at cleaning up the 'axis' routine mess across the code.

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Commits on Dec 27, 2021

• Some more work on constraints

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• Merge branch 'axis' into devel

  

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Commits on Jan 14, 2022

• axis_module fix for linear molecules and larger NCI capsule potentials

  

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• Replace numerical rsp routine with analytical version from https://github.com/awvwgk/diag3x3

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• Integration of optimizer, parser, and other things

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• Merge branch 'axis' into devel

  

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Commits on Jan 27, 2022

• Optimiziation and MD standalones

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Commits on Feb 1, 2022

• OMP parallel version of ANCOPT ensemble optimization

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• Better directory management in parallel ensemble optimization

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Commits on Feb 4, 2022

• Reprogramming CREST algo with driver routines

  

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Commits on Feb 7, 2022

• Work on automatic algorithm

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Commits on Feb 13, 2022

• Repair OMP parallelization of ANCOPT, Metadynamics setup

  

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• Merge branch 'update' into devel

  

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Commits on Mar 10, 2022

• Several updates

  

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Commits on Mar 23, 2022

• Simplified MECP setting input

  

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Commits on Mar 31, 2022

• Renamed and commeted some things in BFGS update (for easier code reading)

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Commits on Apr 2, 2022

• Add SR1 and Bofill Hessian uptade procedures

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Commits on Apr 3, 2022

• Added Farkas-Schlegel Hessian update routine

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Commits on Apr 28, 2022

• Merge branch 'update' into devel

  

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Commits on May 19, 2022

• Merge branch 'update' into devel

  

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Commits on May 20, 2022

• Merge branch 'update' into devel

  

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Commits on May 23, 2022

• Merge branch 'update' into devel

  

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Commits on May 31, 2022

• Changed a input file option and changed some printouts

  

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Commits on Jun 3, 2022

• Merge branch 'update' into devel

  

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Commits on Jun 23, 2022

• Merge branch 'update' into devel

  

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• Implementation of numerical hessian as runtype

  

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Commits on Jul 3, 2022

• Save backup change

  

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Commits on Sep 29, 2022

• CMake and meson cleanup for 3.0dev

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• Merge branch 'master' into devel

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Commits on Oct 1, 2022

• CMake and build update

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• Added generic system call interface

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Commits on Oct 2, 2022

• Repair cregen call for MECP search

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• some gfortran build cleanup (WIP)

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Commits on Oct 3, 2022

• start work on tblite interface

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Commits on Oct 4, 2022

• Initial working tblite api

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Commits on Oct 5, 2022

• More work on tblite integration

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Commits on Oct 6, 2022

• Working tblite integration :)

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• api cleanup and meson build stuff

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• meson configuration to build static binary

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Commits on Oct 7, 2022

• typos and added file to build

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• Merge branch '3.0dev' into 3.0dev-mecp

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• added mctc-lib.wrap as it should

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• inlcude pathfile

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• file downloaded by tblite wrap

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• keep patch file

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• added patch file to modify tblite repo after download

  

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  pprcht

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• removed duplicate entry in calculate/meson.build

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• Added more options for tblite

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Commits on Oct 10, 2022

• added Wiberg/Mayer bond order routine and did some tidying up

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Commits on Oct 17, 2022

• Repair parallel optimizations in combination with tblite api and start re-implementation of iMTD-GC

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• More work on iMTD-GC reimplementation

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Commits on Oct 18, 2022

• Further work on iMTD-GC reimplementation

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Commits on Oct 19, 2022

• Merge changes from 'master' into devel

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Commits on Nov 22, 2022

• integration of gfn0 subproject

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Commits on Dec 1, 2022

• Added GFN0 support and began src sorting

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• Fix thermo minitool printout

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Commits on Dec 5, 2022

• Added a simple recursive scanning functionality for dihedral angles and distances

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• cleanup

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Commits on Dec 6, 2022

• Added GFN0 routines to obtain the WBOs

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Commits on Dec 7, 2022

• Some rework of the molecular graph routines

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• fix for previous commit

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Commits on Dec 17, 2022

• Long overdue rework of the GC routine

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Commits on Dec 23, 2022

• Further work on reimplementing iMTD-GC with new calculation framework

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Commits on Jan 8, 2023

• Update Fortran standard of internal coordinate generation

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Commits on Jan 14, 2023

• Some work on new implementations

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Commits on Jan 19, 2023

• Commented out test calls in playground routine

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• added internals2.f90 to CMakeLists.txt

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Commits on Mar 29, 2023

• Development branch update (crest-lab#186)

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Commits on Apr 27, 2023

• 3.0dev (crest-lab#196)

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Commits on May 1, 2023

• Limit number of crossings for large ensembles to improve performance. (crest-lab#198)

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Commits on May 24, 2023

• 3.0dev (crest-lab#201)

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  pprcht

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Commits on Jun 17, 2023

• Added -prop dipole flag

  pprcht

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• Added -prop dipole flag (crest-lab#205)

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• Merge branch '3.0dev' of github.com:crest-lab/crest into devel

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• preparing files for discretization routines

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Commits on Jun 19, 2023

• discretization routines

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Commits on Jul 6, 2023

• dihedral angle discretization

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Commits on Jul 8, 2023

• More work on discretization

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Commits on Jul 9, 2023

• Update discretize functions

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Commits on Jul 11, 2023

• discretize, some code cleanup

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Commits on Jul 14, 2023

• first working discretization of trajectory

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• discretize cleanup

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Commits on Jul 15, 2023

• change to plotting function

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Commits on Jul 16, 2023

• changes for discretization

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Commits on Jul 19, 2023

• cleanup and refactoring, mostly related to entropy routines

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• prepare re-implementation of entropy algo

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Commits on Jul 20, 2023

• more work on entropy algo re-implementation

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Commits on Jul 21, 2023

• hessian tools commit (crest-lab#210)

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• search_entropy.f90 additions

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• Merge branch '3.0dev' of github.com:crest-lab/crest into devel

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• some changes required wrt Hessians

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Commits on Jul 22, 2023

• Enable default build with gfnfflib submodule and some printout changes

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Commits on Jul 23, 2023

• Fix MD handling and default parameter settings

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• Additions to previous commit

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Commits on Jul 24, 2023

• fix in hessian_tools.f90

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• add Hessian+thermo wrapper for new calculator

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Commits on Jul 26, 2023

• updated calcSrrho routine

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• added wiberg bo for open shell systems and enabled it for gfn0 (crest-lab#177)

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• More work on entropy algo re-implementation

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Commits on Jul 28, 2023

• Some gfortran build fixes (use with caution)

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• Changed legacy version subprocess calls for better ifort/gfortran compatibility

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Commits on Jul 29, 2023

• More tests with different builds

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• Reintroduce static MTD/RMSD-umbrella sampling to MD calculator

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Commits on Jul 30, 2023

• Reimplement most of entropy algo with new calculators

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Commits on Aug 1, 2023

• Changes to README.md

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• rename and bundle calc_module and calc_type into crest_calculator

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• Reworked timer, adapting routines from xtb

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Commits on Aug 3, 2023

• Reimplement trialMD function

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Commits on Aug 4, 2023

• Rebasing & reimplementations (crest-lab#214)

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• xhcff (crest-lab#213)

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• Merge branch '3.0dev' of github.com:crest-lab/crest into devel

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• Crosschecked XHCFF printout settings

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• Attempt to make printout nicer

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Commits on Aug 6, 2023

• rewritten initial geometry optimization with topo check

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Commits on Aug 7, 2023

• restore --wall and --nci commands for new calculator algos

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Commits on Aug 8, 2023

• Add tracking of total number of energy+gradient evaluations

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Commits on Aug 12, 2023

• moved data.f90 to miscdata.f90, cleanup rcov() usage.

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Commits on Aug 13, 2023

• Implement singlepoint refinements between opt. and cleaned up some code

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Commits on Aug 16, 2023

• Small git chenge for subprojects

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• tblite submodule

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• tblite as git submodule

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• tblite git module modification. Original idea didn't work

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• extended SP subprocesses

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Commits on Aug 17, 2023

• add --refine flag for sp's after optimization

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Commits on Aug 19, 2023

• repair printout dirctions for parallel runs

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• removed the last old fortran code files. everything .f90 now.

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Commits on Aug 28, 2023

• Adding initial ConfSolv interface

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Commits on Sep 2, 2023

• start work on restart tracking

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Commits on Sep 3, 2023

• more work on restart function

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Commits on Sep 10, 2023

• More work on restart. Basics now work, but still flimsy

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Commits on Sep 16, 2023

• First implementation of lwONIOM

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• ORCA subprocess calculator implementation

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Commits on Sep 17, 2023

• A number of smaller implementations from the TODOs

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Commits on Sep 18, 2023

• Finalize most important xtb-input legacy readers, add atom freezing in ANCOPT

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Commits on Sep 21, 2023

• implementation of lwONIOM

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Commits on Sep 25, 2023

• Maintenance and formatting

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Commits on Sep 29, 2023

• ConfSolv integration

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Commits on Oct 2, 2023

• Merge branch '3.0dev' into 2.13

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• Defaults and bug-fixes

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• Repair tblite subproject build with meson

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Commits on Oct 9, 2023

• Modify rigidconf

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Commits on Oct 22, 2023

• OMP change for singlepoints and optimization

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Commits on Oct 28, 2023

• Update some of the constraints handling

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Commits on Nov 7, 2023

• Set threads for MD, allow ANCOPT threshold definition in input.toml

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Commits on Nov 18, 2023

• Update, start implementing ONIOM Hessian

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• Implemented 'append' mode for calculation level printouts

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Commits on Nov 19, 2023

• Some cleanup of optimization algorithms + implementation of gradient descent (for reference)

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Commits on Nov 26, 2023

• debugging

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• Fix ANCOPT bug

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Commits on Nov 27, 2023

• Numerical ONIOM Hessian

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Commits on Nov 30, 2023

• allow specification of frozen atoms in input file

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Commits on Dec 3, 2023

• Implement Thermo printout after numerical hessian and a RF optimizer in Cart coords.

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• Improve optimization printout

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Commits on Dec 7, 2023

• Update QCG structure read-in (crest-lab#243)

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Commits on Dec 9, 2023

• fix freezing, work on constraint reading from TOML

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• Merge branch '3.0dev' of into devel

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Commits on Dec 10, 2023

• restore nci mode and automatic bond constraints for crest 3

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• small addition and printout change

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Commits on Dec 15, 2023

• Fix linear molecule handling in thermo implementation

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Commits on Dec 17, 2023

• thermo subroutine that can read a structure and vibspectrum file

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Commits on Jan 14, 2024

• Update submodules and build

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• Added lwoniom as submodule

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Commits on Jan 18, 2024

• quite a bit of cleanup/indentation fixing

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• Fix QCG constraints & Cleanup (crest-lab#246)

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• Work on better gfnff restarts

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• Merge branch '3.0dev' of github.com:crest-lab/crest into devel

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• Update tblite revision

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• Update GFN-FF integration: Topology files can now be read in for quicker restarts.

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Commits on Jan 20, 2024

• Update git submodules

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• Fixes for gfortran build

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• Update build and GH workflows

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• Update README.md

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• Update README and stale workflow

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