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Develop update#642

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Puerling merged 221 commits intospirit-code:developspirit-code/spirit:developfrom Puerling:developPuerling/spirit:developCopy head branch name to clipboardOct 16, 2024

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Commits on Sep 11, 2023

• make cmake.sh more extensible by eliminating cd

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• make compile_commands.json accessible to commandline tools that expect it in the project root

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Commits on Sep 27, 2023

• fix: changed log level for 'mu_s' to Warning\n\nAll the other missing parameters were already reported as Warnings

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Commits on Oct 9, 2023

• cleanup: add const qualifiers where applicable

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• fix: header cstdint is needed for uintptr_t

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• cleanup: avoid unnecessary conversions in CUDA launch parameters

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Commits on Dec 13, 2023

• Pack interaction specific data into small objects

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• modernization: make_shared & make_unique

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• cleanup: code readability

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• modernization: make_shared & make_unique

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• formatting of the cleanup of the Hamiltonian constructor signature

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• readability: add vectorlabeld type alias

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• refactor(Hamiltonian_Heisenberg): combine CUDA and CPU implementations

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• fixup(f36c9d3): oversights

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• misc(cuda): turned off CUDA warnings (directly through nvcc)

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• misc(testing): added test script for automated build and test, moved test_solvers to the end, because it takes the longest

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• refactor(modular Hamiltonian): move files to subdirectory

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• refactor(modular Hamiltonian): unify Hamiltonian class

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• refactor(modular Hamiltonian): connect Interaction::Gaussian data

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• refactor(modular Hamiltonian): let Gaussian contribute

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• refactor(modular Hamiltonian): pull out Anisotropy

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• refactor(modular Hamiltonian): pull out Zeeman

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• refactor(modular Hamiltonian): pull out Cubic_Anisotropy

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• refactor(modular Hamiltonian): pull out Exchange

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• refactor(modular Hamiltonian): pull out DMI

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• refactor(modular Hamiltonian): pull out Quadruplet

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• refactor(modular Hamiltonian): pull out DDI

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• refactor(modular Hamiltonian): cleanup Hamiltonian class

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• refactor(modular Hamiltonian): simplify Method_GNEB::Calculate_Interpolated_Energy_Contributions()

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• refactor(modular Hamiltonian): add Energy_per_Spin() aggregation method

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• refactor(modular Hamiltonian): extend and update tests

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• drop random number generation for Hamiltonian and Interaction::ABC

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• fix: EMA-test failure message

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• modernize(unittest): phase out unittest.makeSuite() (deprecated)

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Commits on Dec 15, 2023

• refactor(TableParser): centralize common logic for parsing data tables

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• add structure providing separators to core/python/spirit/hamiltonian.py

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• feature(Biaxial Anisotropy): introduce more complex anisotropy term

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Commits on Jan 9, 2024

• enable use of standard string literal operators

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Commits on Jan 22, 2024

• feature(Biaxial Anisotropy): add API documentation

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• feature(Biaxial Anisotropy): update Configwriter

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Commits on Jan 24, 2024

• feature(Biaxial Anisotropy): fix API and Configparser and add tests

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• feature(Biaxial Anisotropy) fix test related issues

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Commits on Jan 29, 2024

• feature(Biaxial Anisotropy): work around CUDA limitations

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Commits on Feb 5, 2024

• fix(CUDA: too many resources requested): reduce blockSize (Biaxial_Anisotropy)

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• fix(CUDA: too many resources requested): reduce blockSize (DDI)

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Commits on Feb 7, 2024

• update documentation for Hamiltonian (LaTeX render)

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Commits on Feb 22, 2024

• update(ImGui - ImPlot): update ImPlot to v0.16

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• update(ImGui - ImGui): update ImGui to epezent/imgui@54ef409

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• update(ImGui - GLFW): update GLFW to 3.3.9 (glfw/glfw@e2c9264)

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• update(ImGui - spirit): ImGui UI - API compatibility

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• enable templates for Spin_System and Spin_System_Chain

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• utilize structured bindings for from_indices()

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• harden Span, by throwing when out of range

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• make setting CUDA as modular as adding source files

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• don't rely on #include within a namespace, clangd doesn't like that

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• restructure files to make room for a second Hamiltonian

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• add namespace Engine::Spin to make room for second Hamiltonian kind

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• factor out parsing of different interactions into separate functions

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• add namespace Engine::Common

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• make Owner * private to Common::Interaction::ABC

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Commits on Mar 12, 2024

• feature-template_hamiltonian commit

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Commits on Mar 14, 2024

• fixup: feature-template_hamiltonian initial commit

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• feature(template_hamiltonian) simplify data names and add verifiers

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• feature(template_hamiltonian): add constructors for data

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Commits on Mar 15, 2024

• refactor(template_hamiltonian): structural cleanup

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• remove reliance on use_redundant_neighbours

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• remove parallel for in applyGeometry due to possible race condition

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• turn Quadruplet into a local interaction

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• turn clearIndex into a free function reliant on overload resolution

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Commits on Mar 18, 2024

• change access pattern for Interaction Functors to pointers that can be accessed from cuda __device__ code

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• remove reference to Cache and Data from functors and put the burdon of short-circuiting on the individual interactions

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• fix: set modularized CUDA source file properties after setting the language for the library

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Commits on Mar 22, 2024

• introduce using field = thrust::universal_vector<T> and partially introduce a new Backend that can manage the switching between CPU and GPU

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• enable thrust based parallelization through the Backend namespace

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Commits on Apr 4, 2024

• the internal state no longer has the duplication of pairs, even in the parallelized compile paths

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• we need an uninitialized state for the cuFFTHandle

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• return to custom kernels for transform and transform_reduce

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• make the Geometry object private to the Hamiltonian

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Commits on Aug 25, 2024

• Fix(API): Geometry_Get_mu_s should operate only on the first unit cell

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• rename StandaloneAdapter -> StandaloneAdaptor for consistency

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• Migrate Backend::par to the stdlib conforming Backend

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• chore: mark more variables const that can be const

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• mark Counting_Iterator constexpr and [[nodiscard]]

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• re-enable OpenMP as a parallelization backend

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• utilize namespace detail to hide implementation details of cuda algorithms

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• cleanup: mark precision constants in tests as [[maybe_unused]]

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• enable parllel STL compile path

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• fix(Data::Geometry): make use of mutable keyword instead of heap allocation

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• eliminate static local member variable in Interaction_Wrapper

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• fix(Backend::cuda): enable switching mechanism for CUDA backend

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• replace type of modes with a std::optional (from std::shared_ptr)

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• move common functionality of the Hamiltonian into the Common namespace

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• address nvcc warnings in tests

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• oversight: use default backend for Manifoldmath::Geodesic_Tangent

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• introduce Backend::reduce overload for arbitrary reduce operations

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• add more binary and unary operations to the Backend

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• connect Vectormath and Manifoldmath to the new backend

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• removal: Simulation_Get_MaxTorqueComponent and

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• introduce custom transform_iterator and zip_iterator implementations

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• bring counting_iterator in line with the other custom iterators

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• make safer, by only performing raw_pointer_casts from iterators

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• formatting and improved perfect forwarding in CUDA algorithms

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• let switching of the system types for the methods be handled by the associated namespaces

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• remove side effect ridden Method_Solver::MaxTorque_on_Image()

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• introduce customization point for method specific messages instead of checking against the name

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• Move systems vector into Method_Solver and Method specializations

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• turn Method::print_precision into a constexpr variable

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• break up member data of Spin::Method_Solver

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• factor out Prepare_Thermal_Field and Calculate_Force_Virtual of Method_LLG

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• make Calculate_Forces{_Virtual} methods available to SolverData class

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• add reference to llg_parameters to VP solvers

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• remove raw_pointer_cast on return value of field<T>::data()

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• the code now never duplicates the pairs so the Datawriter has to do it

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• replace boolean switches in Datawriter module with Flags

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• move TableParser class into its own file

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• split IO module implementations to make the extension through additional interactions easier

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• introduce fastpow function for positive integer exponents

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• turn make_functor into a free function in the Common::Interaction namespace

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• add logging output to State_Setup for SPIRIT_USE_STDPAR

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• decouple method switching code from namespace by introducing using declarations

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• oversight: correction to conditional noexcept in Spin::HamiltonianVarian constructor

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• fixup: misplaced &

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• use geometry for initializing OVF_Segment instead of the system type

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• factor out IO::Write_Image_Energy_Contributions

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• make version info constexpr

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• decouple io/Datawriter from Data::Spin_System

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• optimization: avoid std::pow in Utility::Cubic_Hermite_Spline

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• add missing source_groups to CMakeLists.txt

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• use constexpr if to switch on template paramteters if possible

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• merge kernels in Common::Method_LLG

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• chore: fix import

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• enable hashing support for the Pair struct

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• restructure io/Dataparser

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• chore: clean up formatting and small scale restructuring

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• make random vector functions independent of the random engine by templating them

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• decouple utility/Configurations from the Spin_System class

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• complete rule of 5 for Data::Spin_System

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• rename Spin_System::spins -> Spin_System::state and introduce generic

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• add overload to make_from_tuple for aggregates

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• use namespace local system_t instead of relying on State

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• template from_indices based on the State

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• use more appropriate types for State::clipboard_spins and throw_if_nullptr

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• use geometry::nos instead of Spin_System::state::size() in

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• restructure io/Configwriter and io/Configparser for Hamiltonian

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• chore: formatting

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• minor optimizations to Manifoldmath.cpp

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• factor out parsing of the hamiltonian_type and make using declarations more deliberate

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• make Solver_Kernels more general

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• use the same input file throughout test_io

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• check against all configurations in Solver_LBFGS_Atlas not just the

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• implement Hessian for Quadruplet interaction

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• fix(CUDA): preform device_iterator_cast on elements of

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• fix(CMake): set correct variable in CMakeLists.txt

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• use std::string_view for solver names & use an associated free function

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• Lowercase Lock() and Unlock() member functions

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• Turn choosing the wrong Solver into a recoverable error

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• Address deprecation warnings in Qt build

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• Qt GUI: minor optimizations

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• rename: setBoundaryConditions() -> set_boundary_conditions()

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• update(stb_image.h): 2.28 -> 2.30 to address GCC warning

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