v0.1.0

Express v0.1.0

Closed issues:

• Add units to update_alat_press in module EquationOfStateFitting (#23)
• Change outdir to outdir * mktempdir() (#45)
• How can _makeinput take variable arguments? (#49)
• Make makeinput more extensible? (#51)
• Where should I export the interface functions? (#53)
• Remove workdir parameter in config file (#63)
• Support writing StepRange in config file (#87)

Merged pull requests:

• Add some features (#1) (@singularitti)
• Rewrite Express.StructureOptimization.generate_input! (#2) (@singularitti)
• Before creating an image (#3) (@singularitti)
• Simplify code in StructureOptimization module (#4) (@singularitti)
• Add module BandStructure (#5) (@singularitti)
• Refactor module EquationOfStateFitting following JuMP style guide (#8) (@singularitti)
• Develop (#10) (@searchengineorientprogramming)
• Change update_alat_press (#11) (@singularitti)
• Rewrite EquationOfStateFitting module (#12) (@singularitti)
• Feature/style (#13) (@singularitti)
• Add a lot new features (#14) (@singularitti)
• Implement module Phonon for phonon calculation (#15) (@singularitti)
• Add GitHub action greetings.yml (#16) (@singularitti)
• test (#20) (@searchengineorientprogramming)
• Fix using Find problem (#22) (@searchengineorientprogramming)
• Fix bug in calling cell_parameters.data (#25) (@searchengineorientprogramming)
• Add query, etc., APIs to submit, check and schedule jobs (#26) (@singularitti)
• Use new schemes in QuantumESPRESSOBase.jl & QuantumESPRESSOParsers.jl (#27) (@singularitti)
• Change pseudopotentials to potentials (#28) (@searchengineorientprogramming)
• Change cell_parameters.data to cell_parameters (#29) (@searchengineorientprogramming)
• Refine generate_path method (#30) (@searchengineorientprogramming)
• Add Electrons,ions,cell namelist into wizard (#31) (@searchengineorientprogramming)
• Add colors to prompts of the wizard (#32) (@singularitti)
• Add phonon namelist into wizard (#33) (@searchengineorientprogramming)
• Finish namelist_helper, add card_helper & input_helper (#34) (@singularitti)
• Implement some steps for the Wizard (#35) (@singularitti)
• Move all helpers to QuantumESPRESSOHelpers.jl (#36) (@singularitti)
• using QuantumESPRESSP.Cards (#37) (@searchengineorientprogramming)
• cell_volume should accept cell_parameter (#38) (@searchengineorientprogramming)
• Redesign some API in Jobs module (#39) (@singularitti)
• A thorough change (#40) (@singularitti)
• Add Docker support, add 1 example: GaN (#41) (@singularitti)
• Change outdir to outdir * mktempdir() (#46) (@singularitti)
• Add some buildjob methods in EosFitting module (#47) (@singularitti)
• Add buildworkflow (#48) (@singularitti)
• Add some Phonon features (#50) (@singularitti)
• Make makeinput more extensible (#52) (@singularitti)
• Rewrite buildjob & add BuildCmd, MakeInput, EosFit, etc (#54) (@singularitti)
• Small polish in src/EosFitting.jl (#55) (@singularitti)
• Rewrite src/EosFitting/EosFitting.jl (#56) (@singularitti)
• A lot of renamings (#57) (@singularitti)
• Move Actions to DefaultActions module (#58) (@singularitti)
• Small updates in EosFitting module (#59) (@singularitti)
• Rewrite config loading part (#60) (@singularitti)
• Fix some configs reading (#61) (@singularitti)
• Fix returning nothing in src/Phonon/makeinput.jl (#62) (@singularitti)
• Resolve #63 (#64) (@singularitti)
• Rewrite checkconfig using new config parameters (#66) (@singularitti)
• Implement QuasiHarmonicApprox workflow (#67) (@singularitti)
• Rename writeinput to writetxt (#68) (@singularitti)
• Add shell args from template of shell files (#69) (@singularitti)
• Rename types in EquationsOfStateOfSolids.jl (#70) (@singularitti)
• Use new method to materialize_eos (#71) (@singularitti)
• Rewrite EosFitting.Config using Configurations.jl (#72) (@singularitti)
• config (#73) (@singularitti)
• config (#74) (@singularitti)
• Move buildjob to QuantumESPRESSOExpress.jl (#75) (@singularitti)
• Fix MakeInput (#76) (@singularitti)
• Rewrite PhononConfig, etc. (#77) (@singularitti)
• Rewrite Phonon module, including MakeInput (#78) (@singularitti)
• Update EosFitting.Config (#80) (@singularitti)
• Move MakeCmd to *.DefaultActions (#81) (@singularitti)
• Fix _materialize_eos cannot work on AbstractVector (#82) (@singularitti)
• Merge materialize_press_vol, materialize_dir, etc., into materialize (#83) (@singularitti)
• Add LogMsg to workflows (#84) (@singularitti)
• Simplify the old workflow coding style to the new, Chain.jl-like style using → (#85) (@singularitti)
• Implement loading Workflow from a file to buildworkflow (#86) (@singularitti)
• Support writing StepRange in config file (#88) (@singularitti)
• Use @vecunit to rewrite Pressures & Volumes (#89) (@singularitti)
• Add LegibleLambdas.@λ to buildjobs (#91) (@singularitti)
• Rewrite Pressures, Volumes, Temperatures, SampledTemperatures & SampledPressures using @vecunit (#94) (@singularitti)
• Redefine @vecunit to @unit_vec_opt (#95) (@singularitti)
• Fix some types in Qha.jl (#96) (@singularitti)
• Update deps (#97) (@singularitti)
• Restyle Update deps (#98) (@restyled-io[bot])
• Update template files (#99) (@singularitti)
• CompatHelper: add new compat entry for "Compat" at version "3" (#100) (@github-actions[bot])
• CompatHelper: add new compat entry for "UrlDownload" at version "1" (#101) (@github-actions[bot])
• CompatHelper: add new compat entry for "EquationsOfStateOfSolids" at version "0.1" (#102) (@github-actions[bot])
• CompatHelper: add new compat entry for "LegibleLambdas" at version "0.3" (#103) (@github-actions[bot])
• CompatHelper: add new compat entry for "Configurations" at version "0.16" (#104) (@github-actions[bot])
• CompatHelper: add new compat entry for "Unitful" at version "1" (#105) (@github-actions[bot])
• CompatHelper: add new compat entry for "UnitfulAtomic" at version "1" (#106) (@github-actions[bot])
• CompatHelper: add new compat entry for "Mustache" at version "1" (#107) (@github-actions[bot])
• CompatHelper: add new compat entry for "AbInitioSoftwareBase" at version "0.2" (#108) (@github-actions[bot])
• CompatHelper: add new compat entry for "Setfield" at version "0.7" (#109) (@github-actions[bot])
• CompatHelper: add new compat entry for "CrystallographyBase" at version "0.1" (#110) (@github-actions[bot])
• Update imports (#111) (@singularitti)
• Fix module names (#112) (@singularitti)
• Restyle Fix module names (#113) (@restyled-io[bot])
• CompatHelper: add new compat entry for "Crystallography" at version "0.2" (#114) (@github-actions[bot])
• Rename some types (#115) (@singularitti)
• Move buildworkflow to EquationOfStateWorkflow.Recipes (#116) (@singularitti)
• CompatHelper: add new compat entry for "SimpleWorkflows" at version "0.2" (#117) (@github-actions[bot])
• CompatHelper: bump compat for "AbInitioSoftwareBase" to "0.3" (#118) (@github-actions[bot])
• CompatHelper: bump compat for "Crystallography" to "0.3" (#119) (@github-actions[bot])
• Update buildworkflow (#120) (@singularitti)
• Rewrite src/EquationOfStateWorkflow/Config.jl (#121) (@singularitti)
• Update module EquationOfStateWorkflow (#122) (@singularitti)
• CompatHelper: add new compat entry for "Formatting" at version "0.4" (#123) (@github-actions[bot])
• Rewrite buildworkflow using SimpleWorkflows.jl v0.4.0 (#124) (@singularitti)
• Use buildjob in buildworkflow (#125) (@singularitti)
• Deprecate loadconfig & add ExpandConfig (#126) (@singularitti)
• Remove unused GetData in buildworkflow (#127) (@singularitti)
• Fix buildjob for FitEos & MakeInput (#128) (@singularitti)
• Fix input & output file names & saved file names (#129) (@singularitti)
• Simplify buildworkflow using ▷, ⋲, ⋺ (#130) (@singularitti)