Code

Feature/relax#451

Code

Merged

stigrj merged 61 commits intoMRChemSoft:masterMRChemSoft/mrchem:masterfrom moritzgubler:feature/relaxmoritzgubler/mrchem:feature/relaxCopy head branch name to clipboardFeb 6, 2024

+4,348-858

Commits

Commits on Jan 23, 2024

• add sqnm code

  

  Moritz Gubler

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  stigrj

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  325a5cc

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• add readme of vcsqnm package

  

  Moritz Gubler

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• paritally finished structure of interface

  

  Moritz Gubler

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• saves

  

  Moritz Gubler

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  2f2664d

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• improve print statement

  

  Moritz Gubler

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  stigrj

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  221a441

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• sketch of geopt working

  

  Moritz Gubler

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  stigrj

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  955e8b4

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• remove unnecessary prints, adjust geopt params.

  

  Moritz Gubler

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  stigrj

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• read in old previous solution as initial guess

  

  Moritz Gubler

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  stigrj

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• add parameters, mpi barrier and return final result

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  moritzgubler

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  stigrj

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• update intrface to geompetry optimizer

  

  moritzgubler

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  stigrj

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  b9a20b3

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• added documentation and more output.

  

  moritzgubler

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  stigrj

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• added mpi todo.

  

  moritzgubler

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• add print for automatic step size guessing

  

  moritzgubler

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• adjust print

  

  moritzgubler

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• adjust initial step size

  

  moritzgubler

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• Add geomerty optimizer input parameters

  stigrj

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Commits on Jan 29, 2024

• Update input parser

  stigrj

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• Make use of geometry optimization input parameters

  stigrj

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• Fix geomopt input defaults

  stigrj

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• Add GeometryOptimizer.use_previous_guess input option

  stigrj

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• Add some sentences to the documentation template

  

  moritzgubler

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  stigrj

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• add license informations

  

  moritzgubler

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• merge historylist from initial repository.

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  moritzgubler

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• pass json as const

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  2 peopleauthored and

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• make position argument const

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  2 peopleauthored and

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• improve get position function

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  2 peopleauthored and

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• impove energy and force mechanism and add documentation

  

  moritzgubler

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• convert cout to cerr

  

  moritzgubler

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• Update src/vc_sqnm/README.md

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  2 peopleauthored and

  stigrj

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• add missing ;

  

  moritzgubler

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• improve prints

  

  moritzgubler

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  stigrj

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• write output json

  

  moritzgubler

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  stigrj

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• format output

  

  moritzgubler

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• Update mpi barrier comment

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  2 peopleauthored and

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• remove old comment

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  2 peopleauthored and

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• dont copy scf results

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  2 peopleauthored and

  stigrj

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• improve signature of function

  

  moritzgubler

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  stigrj

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  8bb4591

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• imporve interface

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  2 peopleauthored and

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• improve interface

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  2 peopleauthored and

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• fix constant parameters

  

  moritzgubler

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• start work on manual

  

  moritzgubler

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  9bb1da6

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• fix typo

  

  moritzgubler

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  51e3f45

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• more docs

  

  moritzgubler

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  stigrj

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• finalize docs

  

  moritzgubler

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  stigrj

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• reference geopt docs

  

  moritzgubler

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  stigrj

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• print warning when the geometry optimization did

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  moritzgubler

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  stigrj

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• use mrchems print library for convergence warning.

  

  moritzgubler

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  stigrj

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• Update geometry_optimization.rst

  

  robertodr

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• Add stub for SNQM test

  

  robertodr

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  stigrj

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• Flesh out test

  

  robertodr

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• Tweak geometry optiimizer printed output

  stigrj

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Commits on Feb 1, 2024

• adapt output json

  moritzgubler

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• also write xyz file

  moritzgubler

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Commits on Feb 2, 2024

• remove prints

  moritzgubler

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• pass additional argument

  moritzgubler

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• fix output units of xyz file

  moritzgubler

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• add more comment in xyz file

  moritzgubler

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• flush output stream

  moritzgubler

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Commits on Feb 5, 2024

• use mrchem conversion factor

  moritzgubler

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Commits on Feb 6, 2024

• correct numAtoms in xyz writer

  moritzgubler

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• Merge branch 'master' into feature/relax

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