Code

Molecular optimization tool#394

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hechth merged 29 commits intoRECETOX:masterRECETOX/galaxytools:masterfrom wverastegui:xtbwverastegui/galaxytools:xtbCopy head branch name to clipboardOct 5, 2023

+153

Commits

Commits on Aug 24, 2023

• xtb_optimization test

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Commits on Aug 28, 2023

• added test-data folder & test params

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• added help info

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Commits on Sep 6, 2023

• improved description, labels, docs

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• lint output

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• added .yml file

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Commits on Sep 7, 2023

• moved .shed.yml

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• Update tools/xtb/xtb_molecular_optimization.xml

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• added citations, single quotes, commented tests

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• deleted .yml

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• updated .yml

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Commits on Sep 8, 2023

• Update tools/xtb/xtb_molecular_optimization.xml

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• changed dirname

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• update xml

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• update

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• updated .shed.yml

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Commits on Sep 11, 2023

• added additional optimization options

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• created macros with autor, help & tool version

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• updated - macros

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Commits on Sep 27, 2023

• Update tools/xtb/.shed.yml

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• Apply suggestions from code review

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Commits on Oct 4, 2023

• added compare and lines_diff to pass test

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• added compare and lines_diff to pass test

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Commits on Oct 5, 2023

• Update xtb_molecular_optimization.xml

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• Update xtb_molecular_optimization.xml

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• Update xtb_molecular_optimization.xml

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• outcommented coord test case as coord is not a galaxy datatype

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• fixed testing

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• removed not needed test outputs

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