Enhance the restart of GCMC and Widom classes#95
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…energy parameters; improve deepcopy usage in BaseSimulator.
…ndling; adjust logging intervals for better output management.
- Introduced `UFF.json` containing Lennard-Jones parameters for various elements. - Implemented `CustomEwald` class for Ewald summation, including real and reciprocal space calculations. - Added `CustomLennardJones` class for Lennard-Jones potential calculations, utilizing Numba for performance. - Implemented neighbor list generation using Numba for efficient pairwise interaction calculations. - Enhanced energy calculations with support for shifted potentials and dynamic cutoff handling.
…lator and MD classes
… across multiple files
…ibrary for performance
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Pull Request
Description 📝
Changes Proposed 🔧
Enhanced ✨
BaseSimulatorclass to multiply the total energy by the supercell size when calculating the adsorption energy. This change ensures that the adsorption energy is correctly calculated based on the total energy of the system, which includes contributions from all atoms in the supercell.Fixed 🐛
output_intervalandmovie_intervalparameters to be mixed up, resulting in incorrect logging intervals for the MD simulations. Now theoutput_intervalis correctly used for logging the MD simulation data, while themovie_intervalis used for controlling the frequency of snapshot saving.Related Issues 📎
Fixes #78
Closes #78
Before submitting 📌
section of the
CONTRIBUTINGdocs.Writing docstrings section of the
CONTRIBUTINGdocs.Testing Instructions 🧪
Additional Notes 💬