Roll out ScriptInterface
#4541
Merged
Roll out ScriptInterface
#4541
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Return std::vector objects as numpy arrays and Utils::Vector objects
as array_locked. Add support for Utils::Vector3i and Utils::Vector3b.
Improve get_value() exception mechanism to print the types contained
in a container, e.g. `std::unordered_map<int, Variant>` is printed as
`std::unordered_map<int, ScriptInterface::Variant{int, Utils::Vector3d}>`
to help understand why a type conversion failed.
Move the features checking logic to a dedicated file.
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Make the script fully reproducible by sorting feature sets and removing the absolute file path and timestamp. This makes object file caching much more efficient. Cleanup outdated comments.
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This PR needs to be merged before the coding day. It currently blocks the non-bonded interaction refactoring (coding day task) and the CMake |
christophlohrmann
previously approved these changes
Aug 5, 2022
reinaual
previously approved these changes
Aug 5, 2022
reinaual
previously approved these changes
Aug 5, 2022
reinaual
approved these changes
Aug 8, 2022
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Description of changes:
ScriptInterfaceframework:ScriptInterfaceconversion error messages clearer by printing the contents of Python containers, so as to provide a viable alternative toutils.check_type_or_throw_except()config.hppand sort features alphabetically to improveccacheefficiencysystem.periodicity,particle.fix,particle.rotation[1, 1, 1]or[0, 0, 1]src/coreandsrc/script_interfaceby grouping similar features into submodulessrc/core/*.{h,c}ppfiles are now for the most part declaring or using global variables (snake case filenames), whilesrc/core/*/*.{h,c}ppmostly contain class definitions (Pascal case filenames)src/script_interface/*.{h,c}ppfiles now all contain theScriptInterfaceclasses and helper functions, whilesrc/script_interface/*/*.{h,c}ppcontains the consumer code that bridges the core classes to the Python classes