CASTEP new release procedure

Initial setup

• Open an issue containing this checklist
• Open bug fix/release branch
• Cherry pick appropriate bug-fixes from default
• Update version number in license.F90
• Ensure BIOVIA release is tagged

Functionality

• Check OTFG features exposed in cell
• Check CI
• Create dedicated pipeline for release branch on ANVIL
• Run full build tests on Make and CMake
• Check make dist works -- Including unpacking and building from dist only!

• Check that cmake -t dist also compiles and includes everything

• Ensure checkpoints forward & backward compatible

• Ensure compatibility between Academic and BIOVIA releases

• Check CASTEP builds and runs on ARCHER2 -- Both GNU and CMake

• Check GPU build on Tier-1 machines -- Both GNU and CMake

• Check supported compilers for oldest and latest and update README.install appropriately

External Libraries

• Check linked/included library versions for updates
• Current libraries:
  • dl_mg
  • simple-dftd3
  • d4
  • spglib
  • libxc
  • FoxXML

External Tools

• Checked shipped versions of third-party tools and utilities for updates
• Current tools:
  • c2x
  • cif2cell
  • optados
  • BoltzTrap
  • SHengBTE
  • emc
  • atat
  • elastic_constants

• Update emacs_mode keys for most recent keywords

• Check that version requirement of Python components and utilities are still up to date

Documentation

• Check and update README.install docs
• Update release notes

• Update version in Ford Docs

• Check new parameters (cell and param keywords)

• New parameters have correct help text
• New parameters are documented in the manual

Licences

• Update checksums file
• Upload appropriately to licences.stfc.ac.uk

Finalisation

• Tag final release commit
• Pre-notify HPC providers of release
• Notify mailing list of release
• Update castep.org with latest info
• Check release branch for build system and documentation updates and back-port to default branch if needed