CONQUEST Release Versions Save

This release contains key changes:

• Wider implementation of multi-threading with OpenMP
• Padding of H and S matrices to improve efficiency (amount of padding currently defaults to zero, must be set by user)
• Variable temperature in MD runs
• Various bug fixes and improvements

This release includes a number of new features, along with bug fixes and code polishing, and updates to the manual.

• Implementation of the modern theory of polarisation (using Resta’s formulation for large unit cells)
• Implementation of atom-projected DOS (as a post-processing step)
• Initial version of test suite (for continuous integration)
• Initial version of ASE compatibility (to be merged into main ASE release soon)

This is the first full release of CONQUEST, featuring a significant number of changes:

• Reworking output completely for clarity and concision
• Implementation of the stabilised quasi-Newton method (SQNM) for robust, efficient structural optimisation
• Compatibility with LibXC v5 and ASE
• Implementation of spin polarisation for multi-site orbitals
• Updates to pseudopotential and pseudo-atomic orbital (PAO) generation and defaults for better accuracy and robustness
• Post-processing tools for DOS, charge density and STM image simulation (VESTA, Gaussian, VMD compatible)
• Identified and fixed many bugs

When running without neutral atom potentials, there were errors in the forces and stresses which this fixes.

Added six missing LDA pseudopotentials.

Fixes fatal crash for LibXC LDA ion file creation

Hot fix for significant memory leak.

Final files added for integration with ReadTheDocs along with information on contributing to development. This is now the first pre-release candidate for v1.0

Bug fix for v1.0-pre (added missing file required for compilation). Functional code with some changes required before full release. Includes full library of input files for basis functions and pseudopotentials for LDA, PBE and PBEsol (follows PseudoDojo).

Fully functional code though with various small changes required for full release.