Recent Releases of https://github.com/mineralscloud/quantumespressoexpress.jl
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.5.9
QuantumESPRESSOExpress v0.5.9
- Julia
Published by github-actions[bot] about 3 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.5.8
QuantumESPRESSOExpress v0.5.8
Merged pull requests:
- Fix fields in examples/Ge/eos.yaml (#119) (@singularitti)
- CompatHelper: add new compat entry for ExpressBase at version 0.2, (keep existing compat) (#120) (@github-actions[bot])
- CompatHelper: bump compat for ExpressBase to 0.3, (keep existing compat) (#121) (@github-actions[bot])
- Fix OutdirSetter will set nothing to outdir if an absolute path is given (#122) (@singularitti)
- Update template files (#123) (@singularitti)
- CompatHelper: bump compat for ExpressBase to 0.4, (keep existing compat) (#125) (@github-actions[bot])
- Julia
Published by github-actions[bot] about 3 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.5.7
QuantumESPRESSOExpress v0.5.7
Merged pull requests: - CompatHelper: bump compat for Express to 0.9, (keep existing compat) (#118) (@github-actions[bot])
- Julia
Published by github-actions[bot] over 3 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.5.6
QuantumESPRESSOExpress v0.5.6
Merged pull requests: - CompatHelper: bump compat for Setfield to 1, (keep existing compat) (#114) (@github-actions[bot]) - Bump actions/setup-python from 3 to 4 (#115) (@dependabot[bot]) - CompatHelper: bump compat for Express to 0.8, (keep existing compat) (#117) (@github-actions[bot])
- Julia
Published by github-actions[bot] over 3 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.5.5
QuantumESPRESSOExpress v0.5.5
Merged pull requests: - CompatHelper: bump compat for QuantumESPRESSO to 0.8, (keep existing compat) (#113) (@github-actions[bot])
- Julia
Published by github-actions[bot] almost 4 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.5.4
QuantumESPRESSOExpress v0.5.4
Merged pull requests:
- CompatHelper: bump compat for AbInitioSoftwareBase to 0.9, (keep existing compat) (#100) (@github-actions[bot])
- CompatHelper: bump compat for Crystallography to 0.5, (keep existing compat) (#101) (@github-actions[bot])
- Add some tests (#102) (@singularitti)
- Add test/PhononWorkflow.jl (#103) (@singularitti)
- CompatHelper: bump compat for Express to 0.7, (keep existing compat) (#104) (@github-actions[bot])
- Some fixes (#105) (@singularitti)
- Update template files (#106) (@singularitti)
- Bump actions/setup-python from 2 to 3 (#108) (@dependabot[bot])
- Bump peter-evans/create-pull-request from 2 to 4 (#109) (@dependabot[bot])
- Bump codecov/codecov-action from 2 to 3 (#110) (@dependabot[bot])
- Bump actions/checkout from 2 to 3 (#111) (@dependabot[bot])
- Add more PseudodirSetters (#112) (@singularitti)
- Julia
Published by github-actions[bot] almost 4 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.5.3
QuantumESPRESSOExpress v0.5.3
Closed issues: - New version: v0.5.2 (#98)
Merged pull requests: - CompatHelper: bump compat for Crystallography to 0.4, (keep existing compat) (#99) (@github-actions[bot])
- Julia
Published by github-actions[bot] about 4 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.5.2
QuantumESPRESSOExpress v0.5.2
Closed issues: - New version: v0.5.1 (#97)
- Julia
Published by github-actions[bot] about 4 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.5.1
QuantumESPRESSOExpress v0.5.1
Closed issues: - New version: v0.5.0 (#94)
Merged pull requests:
- Use _choose in customizer in src/EquationOfStateWorkflow/actions.jl (#95) (@singularitti)
- Fix _choose (#96) (@singularitti)
- Julia
Published by github-actions[bot] about 4 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.5.0
QuantumESPRESSOExpress v0.5.0
Closed issues: - New version: v0.4.0 (#86)
Merged pull requests:
- Use UnifiedPseudopotentialFormat to work with download_potential (#88) (@singularitti)
- CompatHelper: add new compat entry for UnifiedPseudopotentialFormat at version 0.3, (keep existing compat) (#89) (@github-actions[bot])
- CompatHelper: bump compat for AbInitioSoftwareBase to 0.8, (keep existing compat) (#90) (@github-actions[bot])
- CompatHelper: bump compat for UnifiedPseudopotentialFormat to 0.4, (keep existing compat) (#91) (@github-actions[bot])
- CompatHelper: bump compat for Express to 0.6, (keep existing compat) (#92) (@github-actions[bot])
- Remove extension of getpotentials & getpseudodir (#93) (@singularitti)
- Julia
Published by github-actions[bot] about 4 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.4.0
QuantumESPRESSOExpress v0.4.0
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)
- Julia
Published by github-actions[bot] about 4 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.3.1
QuantumESPRESSOExpress v0.3.1
Merged pull requests:
- New version: v0.3.0 (#77) (@singularitti)
- Use RecoverySetter in normalizer in src/PhononWorkflow/actions.jl (#78) (@singularitti)
- Julia
Published by github-actions[bot] over 4 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.3.0
QuantumESPRESSOExpress v0.3.0
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)
- Julia
Published by github-actions[bot] over 4 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.2.1
QuantumESPRESSOExpress v0.2.1
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])
- Julia
Published by github-actions[bot] over 4 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.2.0
QuantumESPRESSOExpress v0.2.0
Merged pull requests:
- CompatHelper: bump compat for Setfield to 0.8, (keep existing compat) (#70) (@github-actions[bot])
- Deprecate DefaultActions as module (#71) (@singularitti)
- Julia
Published by github-actions[bot] over 4 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - v0.1.1
QuantumESPRESSOExpress v0.1.1
Merged pull requests: - New version: v0.1.1 (#69) (@singularitti)
- Julia
Published by github-actions[bot] over 4 years ago
https://github.com/mineralscloud/quantumespressoexpress.jl - 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)
- Julia
Published by github-actions[bot] over 4 years ago