3.0.1

What's Changed

• New ae ref avg data by @unkcpz in #187

Full Changelog: 3.0.0...3.0.1

3.0.0

What's Changed

• Protocol: renew protocol according to Nicola and Flav's suggestion by @unkcpz in #169
• RAEDMA more by @unkcpz in #171
• Mig/2.x by @unkcpz in #172
• CLI: aiida-sssp-workflow launch to run the verification by @unkcpz in #173
• Using new API to control caching for process by @unkcpz in #175
• Drop the nu factor calculation for the moment by @unkcpz in #177
• Bands distance calculation using new API by @unkcpz in #176
• Cli fixes bool issue by @unkcpz in #179
• Actinides strucutures are added and can be verified by @unkcpz in #181
• Fix/xx/conf not valid for actinides by @unkcpz in #182
• Add support to verify the At/Ac/Fr/Ra by @unkcpz in #185
• Extract command to extract verification results by @unkcpz in #183

Full Changelog: 2.0.1...3.0.0

3.0.0a1

What's Changed

• CLI: aiida-sssp-workflow launch to run the verification by @unkcpz in #173
• Using new API to control caching for process by @unkcpz in #175
• Drop the nu factor calculation for the moment by @unkcpz in #177
• Bands distance calculation using new API by @unkcpz in #176
• Cli fixes bool issue by @unkcpz in #179
• Actinides strucutures are added and can be verified by @unkcpz in #181
• Fix/xx/conf not valid for actinides by @unkcpz in #182
• Add support to verify the At/Ac/Fr/Ra by @unkcpz in #185
• Extract command to extract verification results by @unkcpz in #183

Full Changelog: 3.0.0a0...3.0.0a1

3.0.0a0

What's Changed

• Protocol: renew protocol according to Nicola and Flav's suggestion by @unkcpz in #169
• RAEDMA more by @unkcpz in #171
• Mig/2.x by @unkcpz in #172

Full Changelog: 2.0.1...3.0.0a0

2.0.1

What's Changed

• Fix: type hint in _eos need explicitly use typing < 3.9 by @unkcpz in #168

Full Changelog: 2.0.0...2.0.1

2.0.0

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

v22.06.0post1

What's Changed

• 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

Full Changelog: v22.06.0post0...v22.06.0post1

v22.06.0post0

What's Changed

• 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

Full Changelog: v22.05.0b0...v22.06.0post0

v22.05.0b0

What's Changed

• 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

Full Changelog: v22.04.0a0...v22.05.0b0

v22.04.0a0

What's Changed

• 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

Full Changelog: v22.03.1post1...v22.04.0a0