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Making use of state to accelerate calls like <code>energy_forces</code> or <code>calculate((Energy(), Forces()), ...)</code> in default implementation

Status: Open.

#27 In JuliaMolSim/AtomsCalculators.jl;

· mfherbst opened on Jul 28, 2024

Bug with low-level interface and generate_interface macro

bugSomething isn't workingSomething isn't working

Status: Open.

#26 In JuliaMolSim/AtomsCalculators.jl;

· mfherbst opened on Jul 27, 2024

More graceful exception handling in macro expansion

Status: Open.

#23 In JuliaMolSim/AtomsCalculators.jl;

· mfherbst opened on Jul 5, 2024

Energy Difference

Status: Open.

#18 In JuliaMolSim/AtomsCalculators.jl;

· cortner opened on May 23, 2024

Tests do not consistently respect passed error tolerance

Status: Open.

#15 In JuliaMolSim/AtomsCalculators.jl;

· mfherbst opened on May 16, 2024

Register in General

Status: Open.

#4 In JuliaMolSim/AtomsCalculators.jl;

· cortner opened on Oct 27, 2023