Code

New forcefield framework#1370

Code

Merged

ghutchis merged 24 commits intoOpenChemistry:masterOpenChemistry/avogadrolibs:masterfrom ghutchis:new-forcefield-frameworkghutchis/avogadrolibs:new-forcefield-frameworkCopy head branch name to clipboardOct 23, 2023

+6,293-32

Commits

Commits on Sep 2, 2022

• Import stable version of CppNumericalSolvers

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• Initial import of previous code

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• More work

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• Add template for FLAME minimizer

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• Remove qDebug

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• Merge Lennard-Jones parameters into a header

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• Compiling

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Commits on Sep 17, 2022

• Changeup freeze atoms (now in constraint class) for mask

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Commits on Sep 4, 2023

• Merge branch 'master' of github.com:openchemistry/avogadrolibs into new-forcefield-framework

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• Move thirdparty headers to sensible paths

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• Fix freeze / unfreeze compilation

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Commits on Sep 5, 2023

• More fixes

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Commits on Oct 8, 2023

• Merge branch 'master' of github.com:OpenChemistry/avogadrolibs into new-forcefield-framework

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Commits on Oct 11, 2023

• Compiles

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Commits on Oct 12, 2023

• Add support for unit cell optimizing through minimum distances

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• Remove include paths

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Commits on Oct 14, 2023

• More cleanups, including a manager class to filter methods

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Commits on Oct 20, 2023

• Implement a script interface - currently just energies

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Commits on Oct 21, 2023

• Handles energies through scripts - still need gradients

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Commits on Oct 22, 2023

• Add initial obmm support

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Commits on Oct 23, 2023

• Continue working on scripts

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• Fixed problem - gradients went the wrong way

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• Fix formatting, tweak UI including configuration dialog

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• Ensure m_molecule is always initialized

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