QuantumESPRESSOBase - v0.12.1

QuantumESPRESSOBase v0.12.1

Diff since v0.12.0

- Julia
Published by github-actions[bot] over 2 years ago

QuantumESPRESSOBase - v0.12.0

QuantumESPRESSOBase v0.12.0

Diff since v0.11.0

Merged pull requests: - CompatHelper: bump compat for Spglib to 0.7, (keep existing compat) (#211) (@github-actions[bot]) - CompatHelper: bump compat for CrystallographyBase to 0.11, (keep existing compat) (#212) (@github-actions[bot]) - CompatHelper: bump compat for CrystallographyBase to 0.12, (keep existing compat) (#213) (@github-actions[bot]) - CompatHelper: bump compat for Spglib to 0.8, (keep existing compat) (#214) (@github-actions[bot]) - Bump actions/checkout from 3 to 4 (#215) (@dependabot[bot]) - CompatHelper: bump compat for CrystallographyBase to 0.13, (keep existing compat) (#216) (@github-actions[bot]) - CompatHelper: bump compat for CrystallographyBase to 0.14, (keep existing compat) (#217) (@github-actions[bot]) - Redefine ReciprocalPoint to SpecialPoint (#218) (@singularitti) - Deprecate CartesianFromFractional, use the new API (#219) (@singularitti) - Replace Setfield.@set! with Accessors.@reset (#220) (@singularitti) - CompatHelper: add new compat entry for Accessors at version 0.1, (keep existing compat) (#221) (@github-actions[bot]) - Move code from src/PWscf/crystallography.jl to ext/ChemicalFormulaExt.jl (#222) (@singularitti) - Add extension StructTypesExt (#223) (@singularitti) - Move find_symmetry from src/PWscf/crystallography.jl to ext/CrystallographyExt.jl (#224) (@singularitti) - Fix cards (#226) (@singularitti) - Move code to ext/UnitfulExt.jl & ext/UnitfulEquivalencesExt.jl (#227) (@singularitti) - Make all Card's options to be Symbols, not Strings (#228) (@singularitti) - Fix leftover option in getoption (#229) (@singularitti) - Replace listpotentials with eachpotential, Extend eachatom (#230) (@singularitti) - CompatHelper: add new compat entry for CrystallographyCore at version 0.5, (keep existing compat) (#231) (@github-actions[bot]) - CompatHelper: bump compat for CrystallographyCore to 0.6, (keep existing compat) (#232) (@github-actions[bot])

- Julia
Published by github-actions[bot] over 2 years ago

QuantumESPRESSOBase - v0.11.0

QuantumESPRESSOBase v0.11.0

Diff since v0.10.1

Merged pull requests: - Extend listpotentials, Deprecate module AbInitioSoftwareBase.Inputs (#210) (@singularitti)

- Julia
Published by github-actions[bot] over 2 years ago

QuantumESPRESSOBase - v0.10.1

QuantumESPRESSOBase v0.10.1

Diff since v0.10.0

Merged pull requests: - Bump peter-evans/create-pull-request from 4.2.3 to 4.2.4 (#205) (@dependabot[bot]) - Bump peter-evans/create-pull-request from 4.2.4 to 5.0.0 (#206) (@dependabot[bot]) - Bump peter-evans/create-pull-request from 5.0.0 to 5.0.1 (#207) (@dependabot[bot]) - CompatHelper: bump compat for ChemicalFormula to 0.3, (keep existing compat) (#208) (@github-actions[bot]) - Bump peter-evans/create-pull-request from 5.0.1 to 5.0.2 (#209) (@dependabot[bot])

- Julia
Published by github-actions[bot] over 2 years ago

QuantumESPRESSOBase - v0.10.0

QuantumESPRESSOBase v0.10.0

Diff since v0.9.0

Merged pull requests: - Fix PWscf module with new methods (#197) (@singularitti) - Use UnitfulEquivalences in degauss in ElectronicTemperatureSetter (#198) (@singularitti) - CompatHelper: add new compat entry for UnitfulEquivalences at version 0.2, (keep existing compat) (#199) (@github-actions[bot]) - Deprecate allnamelists, etc. (#200) (@singularitti) - Add more entries to PWInput (#201) (@singularitti) - Deprecate extending Lattice, use latticevectors (#202) (@singularitti) - Deprecate Inputs module in docs, Move inner modules like PWscf out (#204) (@singularitti)

- Julia
Published by github-actions[bot] almost 3 years ago

QuantumESPRESSOBase - v0.9.0

QuantumESPRESSOBase v0.9.0

Diff since v0.8.0

Merged pull requests: - Extend Formula for AtomicPositionsCard & PWInput (#194) (@singularitti) - CompatHelper: add new compat entry for ChemicalFormula at version 0.2, (keep existing compat) (#195) (@github-actions[bot]) - Remove Functors.jl from deps (#196) (@singularitti)

- Julia
Published by github-actions[bot] almost 3 years ago

QuantumESPRESSOBase - v0.8.0

QuantumESPRESSOBase v0.8.0

Diff since v0.7.8

Merged pull requests: - Remove Compat.jl from deps, bump compat for Julia to v1.6+ (#185) (@singularitti) - Use StructEquality.@struct_hash_equal to replace StructHelpers.@batteries (#186) (@singularitti) - Update template files (#187) (@singularitti) - CompatHelper: add new compat entry for StructEquality at version 2, (keep existing compat) (#189) (@github-actions[bot]) - CompatHelper: bump compat for Crystallography to 0.6, (keep existing compat) (#190) (@github-actions[bot]) - Fix extending Cell, Ibrav, Bravais, & Lattice (#192) (@singularitti) - CompatHelper: add new compat entry for CrystallographyBase at version 0.10, (keep existing compat) (#193) (@github-actions[bot])

- Julia
Published by github-actions[bot] almost 3 years ago

QuantumESPRESSOBase - v0.7.8

QuantumESPRESSOBase v0.7.8

Diff since v0.7.7

Merged pull requests: - Bump peter-evans/create-pull-request from 4.0.4 to 4.1.1 (#176) (@dependabot[bot]) - Bump peter-evans/create-pull-request from 4.1.1 to 4.2.0 (#180) (@dependabot[bot]) - Bump peter-evans/create-pull-request from 4.2.0 to 4.2.1 (#181) (@dependabot[bot]) - Bump peter-evans/create-pull-request from 4.2.1 to 4.2.2 (#182) (@dependabot[bot]) - Bump peter-evans/create-pull-request from 4.2.2 to 4.2.3 (#183) (@dependabot[bot]) - CompatHelper: bump compat for Functors to 0.4, (keep existing compat) (#184) (@github-actions[bot])

- Julia
Published by github-actions[bot] about 3 years ago

QuantumESPRESSOBase - v0.7.7

QuantumESPRESSOBase v0.7.7

Diff since v0.7.6

Merged pull requests: - Bump peter-evans/create-pull-request from 4.0.3 to 4.0.4 (#173) (@dependabot[bot]) - CompatHelper: bump compat for Functors to 0.3, (keep existing compat) (#174) (@github-actions[bot]) - CompatHelper: bump compat for Spglib to 0.6, (keep existing compat) (#175) (@github-actions[bot])

- Julia
Published by github-actions[bot] over 3 years ago

QuantumESPRESSOBase - v0.7.6

QuantumESPRESSOBase v0.7.6

Diff since v0.7.5

Merged pull requests: - Bump peter-evans/create-pull-request from 1.9.0 to 4.0.2 (#163) (@dependabot[bot]) - Bump codecov/codecov-action from 2 to 3 (#164) (@dependabot[bot]) - Bump actions/checkout from 2 to 3 (#165) (@dependabot[bot]) - No need to call Pkg.update() before you add a package (#167) (@navidcy) - Bump peter-evans/create-pull-request from 4.0.2 to 4.0.3 (#169) (@dependabot[bot]) - CompatHelper: bump compat for Compat to 4, (keep existing compat) (#170) (@github-actions[bot]) - CompatHelper: bump compat for Setfield to 1, (keep existing compat) (#171) (@github-actions[bot])

- Julia
Published by github-actions[bot] over 3 years ago

QuantumESPRESSOBase - v0.7.5

QuantumESPRESSOBase v0.7.5

Diff since v0.7.4

Merged pull requests: - Add test "Construct a PhInput: silicon" (#162) (@singularitti)

- Julia
Published by github-actions[bot] almost 4 years ago

QuantumESPRESSOBase - v0.7.4

QuantumESPRESSOBase v0.7.4

Diff since v0.7.3

Merged pull requests: - Update template files (#157) (@singularitti) - Add more tests for PWInput (#158) (@singularitti) - Rename test/Setters.jl to test/set.jl (#159) (@singularitti) - Fix PWInput does not have @batteries (#160) (@singularitti) - Fix tests of getxmldir * getpseudodir (#161) (@singularitti)

- Julia
Published by github-actions[bot] almost 4 years ago

QuantumESPRESSOBase - v0.7.3

QuantumESPRESSOBase v0.7.3

Diff since v0.7.2

Merged pull requests: - Return OrderedDict instead of Dict in dropdefault (#155) (@singularitti) - CompatHelper: add new compat entry for OrderedCollections at version 1, (keep existing compat) (#156) (@github-actions[bot])

- Julia
Published by github-actions[bot] almost 4 years ago

QuantumESPRESSOBase - v0.7.2

QuantumESPRESSOBase v0.7.2

Diff since v0.7.1

- Julia
Published by github-actions[bot] about 4 years ago

QuantumESPRESSOBase - v0.7.1

QuantumESPRESSOBase v0.7.1

Diff since v0.7.0

Merged pull requests: - CompatHelper: bump compat for Crystallography to 0.5, (keep existing compat) (#153) (@github-actions[bot]) - Extend crystaldensity & Cell for PWInput (#154) (@singularitti)

- Julia
Published by github-actions[bot] about 4 years ago

QuantumESPRESSOBase - v0.7.0

QuantumESPRESSOBase v0.7.0

Diff since v0.6.3

Merged pull requests: - Implement find_symmetry for PWInput (#151) (@singularitti) - Fix find_symmetry (#152) (@singularitti)

- Julia
Published by github-actions[bot] about 4 years ago

QuantumESPRESSOBase - v0.6.3

QuantumESPRESSOBase v0.6.3

Diff since v0.6.2

Merged pull requests: - Fix CellParametersCardSetter for PWInput (#150) (@singularitti)

- Julia
Published by github-actions[bot] about 4 years ago

QuantumESPRESSOBase - v0.6.2

QuantumESPRESSOBase v0.6.2

Diff since v0.6.1

Merged pull requests: - CompatHelper: bump compat for AbInitioSoftwareBase to 0.9, (keep existing compat) (#149) (@github-actions[bot])

- Julia
Published by github-actions[bot] about 4 years ago

QuantumESPRESSOBase - v0.6.1

QuantumESPRESSOBase v0.6.1

Diff since v0.6.0

Merged pull requests: - Fix Lattice for PWInput when option is "alat" (#148) (@singularitti)

- Julia
Published by github-actions[bot] about 4 years ago

QuantumESPRESSOBase - v0.6.0

QuantumESPRESSOBase v0.6.0

Diff since v0.5.2

Merged pull requests: - Add Lattice from a CellParametersCard and a PWInput (#146) (@singularitti) - Rename InformationNotEnough to LackCellInfoError (#147) (@singularitti)

- Julia
Published by github-actions[bot] about 4 years ago

QuantumESPRESSOBase - v0.5.2

QuantumESPRESSOBase v0.5.2

Diff since v0.5.1

Merged pull requests: - CompatHelper: bump compat for Crystallography to 0.4, (keep existing compat) (#145) (@github-actions[bot])

- Julia
Published by github-actions[bot] about 4 years ago

QuantumESPRESSOBase - v0.5.1

QuantumESPRESSOBase v0.5.1

Diff since v0.5.0

Closed issues: - Register v0.5.0 (#143)

- Julia
Published by github-actions[bot] about 4 years ago

QuantumESPRESSOBase - v0.5.0

QuantumESPRESSOBase v0.5.0

Diff since v0.4.6

Merged pull requests: - Add getpotentials methods (#138) (@singularitti) - Implement getpseudodir (#139) (@singularitti) - CompatHelper: bump compat for AbInitioSoftwareBase to 0.8, (keep existing compat) (#140) (@github-actions[bot]) - Extend getpotentials & getpseudodir from AbInitioSoftwareBase.jl (#141) (@singularitti) - Fix docs (#142) (@singularitti)

- Julia
Published by github-actions[bot] about 4 years ago

QuantumESPRESSOBase - v0.4.6

QuantumESPRESSOBase v0.4.6

Diff since v0.4.5

Merged pull requests: - New version: v0.4.5 (#135) (@singularitti) - Fix a bug in CellParametersCardSetter (#136) (@singularitti) - New version: v0.4.6 (#137) (@singularitti)

- Julia
Published by github-actions[bot] over 4 years ago

QuantumESPRESSOBase - v0.4.5

QuantumESPRESSOBase v0.4.5

Diff since v0.4.4

Merged pull requests: - New version: v0.4.4 (#133) (@singularitti) - CompatHelper: bump compat for AbInitioSoftwareBase to 0.7, (keep existing compat) (#134) (@github-actions[bot])

- Julia
Published by github-actions[bot] over 4 years ago

QuantumESPRESSOBase - v0.4.4

QuantumESPRESSOBase v0.4.4

Diff since v0.4.3

Merged pull requests: - New version: v0.4.3 (#132) (@singularitti)

- Julia
Published by github-actions[bot] over 4 years ago

QuantumESPRESSOBase - v0.4.3

QuantumESPRESSOBase v0.4.3

Diff since v0.4.2

Merged pull requests: - New version: v0.4.2 (#130) (@singularitti) - Fix Lattice for PrimitiveOrthorhombic (#131) (@singularitti)

- Julia
Published by github-actions[bot] over 4 years ago

QuantumESPRESSOBase - v0.4.2

QuantumESPRESSOBase v0.4.2

Diff since v0.4.1

Closed issues: - error in prepare pwscf input file (#36)

Merged pull requests: - Fix cellvolume did not consider ibrav=0 & no cell_parameters is provided (#129) (@singularitti)

- Julia
Published by github-actions[bot] over 4 years ago

QuantumESPRESSOBase - v0.4.1

QuantumESPRESSOBase v0.4.1

Diff since v0.4.0

Merged pull requests: - Fix Lattice for PrimitiveHexagonal (#127) (@singularitti)

- Julia
Published by github-actions[bot] over 4 years ago

QuantumESPRESSOBase - v0.4.0

QuantumESPRESSOBase v0.4.0

Diff since v0.3.3

Merged pull requests:

• New version: v0.3.3 #123
• Restyle New version: v0.3.3 #124
• Remove Namelist constructors from NamedTuples & Dicts #125

- Julia
Published by github-actions[bot] over 4 years ago

QuantumESPRESSOBase - v0.3.3

QuantumESPRESSOBase v0.3.3

Diff since v0.3.2

Merged pull requests: - Replace AutoHashEquals.@auto_hash_equals to StructHelpers.@batteries (#120) (@singularitti) - CompatHelper: bump compat for Setfield to 0.8, (keep existing compat) (#121) (@github-actions[bot]) - Update docs (#122) (@singularitti)

- Julia
Published by github-actions[bot] over 4 years ago

QuantumESPRESSOBase - v0.3.2

QuantumESPRESSOBase v0.3.2

Diff since v0.3.1

Merged pull requests: - New version: v0.3.1 (#118) (@singularitti)

- Julia
Published by github-actions[bot] over 4 years ago

QuantumESPRESSOBase - v0.3.1

QuantumESPRESSOBase v0.3.1

Diff since v0.3.0

Merged pull requests: - New version: v0.3.0 (#115) (@singularitti) - Reposition types & methods in PHonon module (#116) (@singularitti) - CompatHelper: bump compat for AbInitioSoftwareBase to 0.4, (keep existing compat) (#117) (@github-actions[bot])

- Julia
Published by github-actions[bot] over 4 years ago

QuantumESPRESSOBase - v0.3.0

QuantumESPRESSOBase v0.3.0

Diff since v0.2.1

Merged pull requests: - Uncomment PHonon/PHonon.jl (#114) (@singularitti)

- Julia
Published by github-actions[bot] over 4 years ago

QuantumESPRESSOBase - v0.2.1

QuantumESPRESSOBase v0.2.1

Diff since v0.2.0

Merged pull requests: - New version: v0.2.0 (#111) (@singularitti) - Fix Lattice methods (#112) (@singularitti)

- Julia
Published by github-actions[bot] over 4 years ago

QuantumESPRESSOBase - v0.2.0

QuantumESPRESSOBase v0.2.0

Diff since v0.1.0

Closed issues: - Register v0.1.0 (#102)

Merged pull requests: - Redefine Setters (#109) (@singularitti) - Move asstring tests to QuantumESPRESSOFormatter.jl (#110) (@singularitti)

- Julia
Published by github-actions[bot] over 4 years ago

QuantumESPRESSOBase - v0.1.0

QuantumESPRESSOBase v0.1.0

Closed issues: - Hubbard_J(i,ityp) takes a Matrix as parameter (#19) - The difficulty of BatchSetters and makelens (#59) - Allow AtomicVelocitiesCard takes an AbstractVector will cause some unexpected behaviors (#65) - Subtype Namelist & Card by QuantumESPRESSOInputEntry (#73) - Format string representation of QuantumESPRESSOInput & InputEntry (#88)

Merged pull requests: - Rename Input and QuantumESPRESSOInput (#1) (@singularitti) - Update Namelists' default values according to QE source code (#2) (@singularitti) - Add some features (#3) (@singularitti) - Rename modules' names according to QE's packages (#4) (@singularitti) - Add MatdynNamelist in PHonon module (#5) (@singularitti) - Implement Q2rNamelist & DynmatNamelist (#6) (@singularitti) - Add some more Namelists to PWscf module (#7) (@singularitti) - Add CP modules' Namelists (#8) (@singularitti) - Use OrderedDict in to_qe method for Namelists (#9) (@singularitti) - Let cell_parameters be an optional card (#10) (@singularitti) - Move the type constructor of PWscfInput to autogenerate_cell_parameters (#11) (@singularitti) - Before building an image (#12) (@singularitti) - Implement PhononInput, etc. (#13) (@singularitti) - Update Namelist default values (#14) (@searchengineorientprogramming) - Add docs to several modules/methods (#15) (@singularitti) - Small bug fixes (#16) (@searchengineorientprogramming) - Deprecate the use of FilePaths.jl (#17) (@singularitti) - Remove IterTools.jl from deps (#18) (@singularitti) - Add crystal vectors for different ibrav value (#20) (@searchengineorientprogramming) - Rewrite Inputs.PHonon module and its deps (#22) (@singularitti) - Add q2r input cards (#23) (@searchengineorientprogramming) - Fix a bug of omissive end (#24) (@searchengineorientprogramming) - Rewrite of #25 (#26) (@singularitti) - Simplify to_qe methods (#27) (@singularitti) - Add tests and some helper functions (#28) (@singularitti) - Change missing to nothing (#29) (@singularitti) - Move Atomic*Cards, etc., to Cards module, reexport them to PWscf & CP submodules (#30) (@singularitti) - Develop (#31) (@searchengineorientprogramming) - Add checkings for PWscf.jl & CP.jl (#32) (@searchengineorientprogramming) - Add checks for Namelists for PWscf & CP modules (#33) (@singularitti) - Make all option of Cards to be Strings and some other API changes (#34) (@singularitti) - ✨ Add CPInput type (#35) (@singularitti) - Rename types of Namelists, Cards and Inputs (#37) (@singularitti) - Add action CompatHelper (#38) (@singularitti) - Add some new features to Inputs module (#39) (@singularitti) - Change the default values of PWscf. SystemNamelist & CP.SystemNamelist (#40) (@singularitti) - Add some setters (#41) (@singularitti) - Long time no merge... (#42) (@singularitti) - CompatHelper: add new compat entry for "ConstructionBase" at version "1.0" (#43) (@github-actions[bot]) - CompatHelper: add new compat entry for "Setfield" at version "0.5" (#44) (@github-actions[bot]) - CompatHelper: add new compat entry for "Parameters" at version "0.12" (#45) (@github-actions[bot]) - CompatHelper: bump compat for "Compat" to "3.0" (#46) (@github-actions[bot]) - CompatHelper: add new compat entry for "Unitful" at version "0.18" (#47) (@github-actions[bot]) - CompatHelper: add new compat entry for "UnitfulAtomic" at version "0.3" (#48) (@github-actions[bot]) - CompatHelper: add new compat entry for "DataStructures" at version "0.17" (#49) (@github-actions[bot]) - CompatHelper: bump compat for "UnitfulAtomic" to "0.3" (#50) (@github-actions[bot]) - CompatHelper: bump compat for "Setfield" to "0.5" (#51) (@github-actions[bot]) - CompatHelper: bump compat for "Parameters" to "0.12" (#52) (@github-actions[bot]) - CompatHelper: add new compat entry for "OrderedCollections" at version "1.1" (#53) (@github-actions[bot]) - A big change (#54) (@singularitti) - CompatHelper: add new compat entry for "Formatting" at version "0.4" (#55) (@github-actions[bot]) - CompatHelper: add new compat entry for "AutoHashEquals" at version "0.2" (#56) (@github-actions[bot]) - Introduce new features (#57) (@singularitti) - CompatHelper: add new compat entry for "Kaleido" at version "0.2" (#58) (@github-actions[bot]) - Solve the difficulty of BatchSetters and makelens #59 (#60) (@singularitti) - Rename BatchSetter to Setter (#61) (@singularitti) - Implement push_atom! & append_atom! & add docs (#62) (@singularitti) - CompatHelper: bump compat for "Setfield" to "0.6" (#64) (@github-actions[bot]) - Use more concrete types: try to solve #65 (#66) (@singularitti) - Add test for Card: PWscf and CP (#67) (@searchengineorientprogramming) - Add docs to PHonon Namelists (#68) (@searchengineorientprogramming) - Add tests for reciprocal_lattice (#69) (@searchengineorientprogramming) - Refactor the code (#70) (@singularitti) - Refactor the code (#71) (@singularitti) - Add _Celldm for cellvolume, Lattice, etc. (#72) (@singularitti) - Rename some functions & types (#74) (@singularitti) - Rewrite CLI module (#75) (@singularitti) - Rewrite tostring to use_shell in *scriptify (#76) (@singularitti) - Add back Setters (#77) (@singularitti) - Move VerbositySetter to a common space (#78) (@singularitti) - Rename inputstring to asstring (#79) (@singularitti) - Rewrite CLI.jl (#80) (@singularitti) - Rewrite CLI.jl using Preferences.jl (#81) (@singularitti) - Fix Preferences.jl does not work under 1.6 (#82) (@singularitti) - Remove CLI module (#84) (@singularitti) - CompatHelper: add new compat entry for "StaticArrays" at version "1.1" (#85) (@github-actions[bot]) - CompatHelper: add new compat entry for "ConstructionBase" at version "1.1" (#86) (@github-actions[bot]) - CompatHelper: add new compat entry for "OptionalArgChecks" at version "0.3" (#87) (@github-actions[bot]) - Change file structures in Inputs.PWscf module (#89) (@singularitti) - Remove SpecialPoint, replace it with ReciprocalPoint (#90) (@singularitti) - Rewrite asstring using FormatConfig type (#92) (@singularitti) - CompatHelper: add new compat entry for "AbInitioSoftwareBase" at version "0.2" (#93) (@github-actions[bot]) - CompatHelper: add new compat entry for "PyFortran90Namelists" at version "0.1" (#94) (@github-actions[bot]) - CompatHelper: bump compat for "Crystallography" to "0.2" (#95) (@github-actions[bot]) - Update CellParametersCard, Bravais, etc., from Lattice (#96) (@singularitti) - Merge formatconfig & FormatConfig (#97) (@singularitti) - CompatHelper: add new compat entry for "Functors" at version "0.2" (#98) (@github-actions[bot]) - Move Dict, NamedTuple, & setdiff for Namelists to AbInitioSoftwareBase.jl (#99) (@singularitti) - Fix some tests and bugs in PWscf (#100) (@singularitti) - Update docs (#101) (@singularitti) - Move asstring to QuantumESPRESSOFormatter.jl (#103) (@singularitti) - Move MonkhorstPackGrid to QuantumESPRESSOFormatter.jl (#104) (@singularitti) - Add method eachatom & type EachAtom (#105) (@singularitti) - Make AtomicSpeciesCard, AtomicPositionsCard & SpecialPointsCard can compare equality using @auto_hash_equals (#106) (@singularitti) - Update template files (#107) (@singularitti)

- Julia
Published by github-actions[bot] over 4 years ago