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Ran 25 Aug 2023 10:12AM UTC

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Committed 25 Aug 2023 09:13AM UTC coverage: 28.201% (+8.8%) from 19.443%

Job # 5974648822.1

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push

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web-flow

Commit Message

Turtlemd engine (#27)

* Add turtlemd engine

* Fix PBC handling in Distance orderparam

* Add lennard_jones example for turtlemd

* Add path generation tool

* Add position order parameter

* Delete examples/turtlemd/default-len directory

* Add multistate potential

* Update turtlemd.py

* Update infretis.toml

* Update turtlemd.py

* Update infretis.toml

* Update turtlemd.py

* Update load folder

* Update integrator to use random seed

* Update orderparameter.py

* Update turtlemd.py

* Add double_well example

* Update infretis.toml in example

* Update turtlemd.py

* Update turtlemd.py

* Add retis.rst for double well

* Update infretis.toml

* Update infretis.toml

* added first tis shooting turtlemd unittest

* update unittest a bit

* small update pyproject toml and unittest

* try pass pipeline 1 by adding turtlemd to req and removing genload-turtlemd

* update turtlemd version req and changed some imports

* fix misspell

* pass black and ruff maybe

* should pass now..

---------

Co-authored-by: Lukas Baldauf <lukas.baldauf@ntnu.no>
Co-authored-by: Lukas Baldauf <74910029+lukasbaldauf@users.noreply.github.com>
Co-authored-by: Anders Lervik <andersle@gmail.com>

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