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@github-actions github-actions released this 16 Jun 15:13
· 102 commits to main since this release
2.0.0
b208438

What's Changed

  • Doc: getstart and tutorial by @unkcpz in #45
  • Pre-commit cleanup by @unkcpz in #46
  • use aiida-pseudo by @unkcpz in #48
  • Legacy convergence test workflow and bands distance workflow by @unkcpz in #51
  • Release/0.2.0 alpha.0 by @unkcpz in #53
  • Pure python efermi by @unkcpz in #50
  • Release/0.2.0 alpha.1 by @unkcpz in #54
  • Main by @unkcpz in #55
  • WorkChain: legacy convergence workchains are all extended from a _base WF by @unkcpz in #59
  • Add pseudo parser package to parse the pseudo header by @unkcpz in #60
  • Interface refactoring: command line interface and add more feature to call verification workflow by @unkcpz in #61
  • Release/0.2.0 beta.0 by @unkcpz in #63
  • Lanthenides workflows update to be more robust and all with magnetic turned on by @unkcpz in #67
  • Convergence with magnetic for corresponding elements by @unkcpz in #65
  • ♻️ Refactoring: protocol reorganize by @unkcpz in #72
  • delta measure also use unaries structures by @unkcpz in #73
  • Caching: run pressure convergence as caching is it will accelarate the workflow by @unkcpz in #74
  • Change control protocol to compatible quick and standard by @unkcpz in #75
  • Feature/convergence/delta by @unkcpz in #77
  • Add bands measure and bands convergence workflow by @unkcpz in #78
  • demo script to run verification on low cutoff uplimit so can demo it by @unkcpz in #79
  • Fix: default properties list const variable typo by @unkcpz in #80
  • Dump cli accept pks as argument and write to json file by @unkcpz in #81
  • Fix: convergence add ref to output by @unkcpz in #82
  • Update black pre-commit repo 22.1.0-22.3.0 by @unkcpz in #85
  • ⏱ ph calculation increase walltime by @unkcpz in #84
  • Fix: workflows for magnetic elements by @unkcpz in #87
  • Lanthaoids by @unkcpz in #90
  • Fix: class variable all move to ctx by @unkcpz in #91
  • Not run oxides delta measure on oxygen by @unkcpz in #92
  • Production demo run by @unkcpz in #86
  • Fix/bands kpoints by @unkcpz in #93
  • Fix npool=1 for atomic scf of cohesive energy evaluation by @unkcpz in #98
  • Cif renew of typical set by @unkcpz in #99
  • Drop running delta on unaries for lanthanides by @unkcpz in #100
  • In residual volume evaluation the b0 unit need to be GPa by @unkcpz in #102
  • Correct absulute unit of cohesive energy convergence output by @unkcpz in #103
  • Using typical configurations all for convergence by @unkcpz in #105
  • propagate birch manaurghan fit failed status to eos by @unkcpz in #107
  • caching workflow: refactoring the _base logic and inputs parameters format by @unkcpz in #109
  • Rename protocol name theos to acwf by @unkcpz in #113
  • cleanup logger level and remove terminated clean for for evaluate workflow by @unkcpz in #114
  • Ph calculation sure the remote path is there by @unkcpz in #115
  • Add ref_check cutoff control protocol for 200vs300 calculation by @unkcpz in #118
  • nitrides for delta measure of lanthanides by @unkcpz in #121
  • First wfc cutoff test with fix dual by @unkcpz in #122
  • Able to set wavefunction cutoff and skip to rho test only by @unkcpz in #123
  • ♻️ Refactoring: using expose inputs to simplify all workflows by @unkcpz in #125
  • Set dual depend on elements and confs in delta and bands measure by @unkcpz in #127
  • Caching should not in DEFAULT_PROPERTIES_LIST by @unkcpz in #132
  • atomic npool parallelization set to 1 by @unkcpz in #131
  • Set ndiag=1 for atomic calculation by @unkcpz in #133
  • neglect some oscillation negative frequencies by @unkcpz in #134
  • bands calculation for bands distance using symmetry reduction by @unkcpz in #137
  • bands protocol kpoints distance set 0.1 -> 0.15 by @unkcpz in #139
  • return nc, us, paw as psp_type by @unkcpz in #140
  • skip bands related wokchains clean for precheck run by @unkcpz in #141
  • delta factor use value per atom in convergence workflow by @unkcpz in #143
  • limit max number of mpiprocs of atomic evaluation by @unkcpz in #145
  • reintrospect clean policy to avoid too many inode on remote by @unkcpz in #146
  • Use proper structure and pseudos for magnetic typical delta measure by @unkcpz in #148
  • pseudo_type return lowcase and compared in if-else by @unkcpz in #152
  • Clean right after every calcjob done for accuracys by @unkcpz in #150
  • Rename O, N reference UPF by @unkcpz in #156
  • Regenerate BM fitting reference of TYPICAL configuration by @unkcpz in #155
  • Propagate clean_workchain to evaluation workchain by @unkcpz in #159
  • Set nbnd for RE-O for delta workflows by @unkcpz in #162
  • Increase walltime of atomic lanthanides calculation. by @unkcpz in #163
  • Increase kpoints distance and using tetrahedro for EOS of all delta calculation. by @unkcpz in #165

Full Changelog: v0.1.0...2.0.0

Contributors

unkcpz
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