v0.4.0

QuantumESPRESSOExpress v0.4.0

Diff since v0.3.1

Merged pull requests:

• New version: v0.3.1 (#79) (@singularitti)
• CompatHelper: bump compat for AbInitioSoftwareBase to 0.7, (keep existing compat) (#80) (@github-actions[bot])
• CompatHelper: bump compat for QuantumESPRESSO to 0.6, (keep existing compat) (#81) (@github-actions[bot])
• CompatHelper: bump compat for Configurations to 0.17, (keep existing compat) (#82) (@github-actions[bot])
• Add ConvergenceTestWorkflow (#83) (@singularitti)
• Fix customizer with MonkhorstPackGridSetter (#85) (@singularitti)

v0.3.1

QuantumESPRESSOExpress v0.3.1

Diff since v0.3.0

Merged pull requests:

• New version: v0.3.0 (#77) (@singularitti)
• Use RecoverySetter in normalizer in src/PhononWorkflow/actions.jl (#78) (@singularitti)

v0.3.0

QuantumESPRESSOExpress v0.3.0

Diff since v0.2.1

Merged pull requests:

• New version: v0.2.1 (#74) (@singularitti)
• CompatHelper: bump compat for EquationsOfStateOfSolids to 0.4, (keep existing compat) (#75) (@github-actions[bot])
• Deprecate eos^(-1), use vsolve (#76) (@singularitti)

v0.2.1

QuantumESPRESSOExpress v0.2.1

Diff since v0.2.0

Merged pull requests:

• New version: v0.2.0 (#72) (@singularitti)
• CompatHelper: bump compat for EquationsOfStateOfSolids to 0.3, (keep existing compat) (#73) (@github-actions[bot])

v0.2.0

QuantumESPRESSOExpress v0.2.0

Diff since v0.1.1

Merged pull requests:

• CompatHelper: bump compat for Setfield to 0.8, (keep existing compat) (#70) (@github-actions[bot])
• Deprecate DefaultActions as module (#71) (@singularitti)

v0.1.1

QuantumESPRESSOExpress v0.1.1

Diff since v0.1.0

Merged pull requests:

• New version: v0.1.1 (#69) (@singularitti)

v0.1.0

QuantumESPRESSOExpress v0.1.0

Merged pull requests:

• CompatHelper: add new compat entry for "UnitfulAtomic" at version "1.0" (#2) (@github-actions[bot])
• CompatHelper: add new compat entry for "Unitful" at version "1.3" (#3) (@github-actions[bot])
• CompatHelper: add new compat entry for "EquationsOfState" at version "3.0" (#4) (@github-actions[bot])
• CompatHelper: add new compat entry for "Setfield" at version "0.7" (#5) (@github-actions[bot])
• Adapt to current Express.jl (#7) (@singularitti)
• Add Q2rCmd & MatdynCmd to the phonon workflow (#8) (@singularitti)
• Where should I export the interface functions? (#9) (@singularitti)
• Rewrite src/EosFitting/EosFitting.jl (#13) (@singularitti)
• Redesign EosFitting.jl according to Express.jl (#14) (@singularitti)
• Move MakeInput, GetData, FitEos, SaveEos to module DefaultActions (#15) (@singularitti)
• Rewrite config loading part (#16) (@singularitti)
• Fix _materialize_tmpl (#17) (@singularitti)
• Rewrite Normalizer & Customizer in src/Phonon/normalizer.jl & src/Phonon/customizer.jl (#18) (@singularitti)
• Update configs in Phonon module (#19) (@singularitti)
• Fix Phonon module (#20) (@singularitti)
• Remove workdir parameters (#21) (@singularitti)
• Fix workdir in materialize (#22) (@singularitti)
• Update config style (#23) (@singularitti)
• Fix EquationsOfStateOfSolids related code (#25) (@singularitti)
• Fix parameters in eos.yaml files (#26) (@singularitti)
• Update deps Express.jl (#27) (@singularitti)
• Fix MakeInput & Config, etc. (#28) (@singularitti)
• Fix inverse not working because of maxiter is UInt but not Int64 as required by find_zero (#29) (@singularitti)
• Rewrite Phonon.Config module using new config style (#30) (@singularitti)
• Rewrite MakeCmd & MakeInput in Phonon module (#31) (@singularitti)
• Let cpu-set can be distributed across cpus (#34) (@singularitti)
• Dispatch materialize (#35) (@singularitti)
• Add recover to materialize(config) (#36) (@singularitti)
• Move expand recover to Express.jl (#37) (@singularitti)
• CompatHelper: add new compat entry for "Configurations" at version "0.14" (#40) (@github-actions[bot])
• CompatHelper: add new compat entry for "Configurations" at version "0.15" (#41) (@github-actions[bot])
• CompatHelper: add new compat entry for "AbInitioSoftwareBase" at version "0.2" (#43) (@github-actions[bot])
• CompatHelper: add new compat entry for "EquationsOfStateOfSolids" at version "0.1" (#44) (@github-actions[bot])
• CompatHelper: add new compat entry for "PyFortran90Namelists" at version "0.1" (#45) (@github-actions[bot])
• CompatHelper: bump compat for "Configurations" to "0.16" (#46) (@github-actions[bot])
• CompatHelper: add new compat entry for "Crystallography" at version "0.2" (#47) (@github-actions[bot])
• CompatHelper: bump compat for "EquationsOfStateOfSolids" to "0.2" (#48) (@github-actions[bot])
• CompatHelper: bump compat for "AbInitioSoftwareBase" to "0.3" (#49) (@github-actions[bot])
• CompatHelper: bump compat for "Crystallography" to "0.3" (#50) (@github-actions[bot])
• CompatHelper: add new compat entry for "SimpleWorkflows" at version "0.2" (#51) (@github-actions[bot])
• CompatHelper: add new compat entry for "QuantumESPRESSOCommands" at version "0.1" (#52) (@github-actions[bot])
• CompatHelper: add new compat entry for "QuantumESPRESSOBase" at version "0.1" (#53) (@github-actions[bot])
• CompatHelper: add new compat entry for QuantumESPRESSOParser at version 0.1, (keep existing compat) (#54) (@github-actions[bot])
• Fix EquationOfStateWorkflow.DefaultActions (#55) (@singularitti)
• Fix EquationOfStateWorkflow module (#56) (@singularitti)
• CompatHelper: add new compat entry for QuantumESPRESSO at version 0.1, (keep existing compat) (#57) (@github-actions[bot])
• Adapt to new API (#58) (@singularitti)
• Rewrite module Phonon to PhononWorkflow (#60) (@singularitti)
• CompatHelper: bump compat for AbInitioSoftwareBase to 0.4, (keep existing compat) (#62) (@github-actions[bot])
• Update template files (#63) (@singularitti)
• RunCmd (#65) (@singularitti)