atomate ChangelogΒΆ
v0.6.3
- fix Gibbs wf db insertion (A. Dunn, K. Mathew)
- minor doc updates & fixes (A. Jain)
v0.6.2
- Fix LepsFW after prev refactor (A. Jain)
- Doc improvements (A. Jain, B. Bocklund)
v0.6.1
- many improvements to documentation (A. Jain, B. Bocklund)
- add DFPTFW (K. Mathew)
- simplify LepsFW - move Raman into RamanFW (K. Mathew)
- copy piezo tensor to output (S. Dwaraknath)
v0.6.0
- Gibbs preset workflow and anharmonic contributions (B. Bocklund)
- improvements to packmol workflow (K. Mathew)
- modify_potcar powerup (J. Montoya)
- more metadata in some analysis collections (B. Bocklund)
- ability to specify common params in atwf (A. Jain)
- allow powerups in atwf (J. Montoya)
- many improvements to builders performance (A. Jain)
- updates and fixes to installation tutorial (A. Jain, B. Bocklund)
- unit testing updates (J. Montoya)
- misc fixes ...
v0.5.8
- major improvements to LAMMPS workflow (B. Wood, K. Mathew)
- doc updates (B. Bocklund)
- minor cleanups (K. Mathew)
v0.5.7
- VASP drone stores original inputs (S. Dwaraknath)
- updates to EELS workflow (K. Mathew)
- misc cleanups (A. Jain, S.P. Ong, K. Mathew)
v0.5.6
- major improvements to elastic tensor calculations and compatibility with latest pymatgen (J. Montoya, K. Mathew)
v0.5.5
- remove PyPI download size by an order of magnitude
v0.5.4
- re-attempt to fix packaging of YAML workflow library in pip
v0.5.3
- attempt to fix packaging of YAML workflow library in pip
- update doc links
v0.5.2
- band gap estimation builder based on dielectric constants
- clean up pypi packaging (S.P. Ong)
- link to new doc links
- misc bugfixes and workflow settings update/fixes (K. Mathew, A. Jain)
v0.5.1
- use ruamel instead of pyyaml (S.P. Ong)
- add magnetic moment parsing of output (M.K. Horton)
- misc cleanups, bug fixes, doc improvements (K. Matthew, S. Dwaraknath, A. Jain)
v0.5.0
Caution
pymatgen has updated its default kpoint scheme! Kpoint settings will change.
- migration to new pymatgen and new kpoint settings
- much improved docs (B. Bocklund, A. Jain)
- major code cleanup (J. Montoya, K. Mathew, A. Jain)
- many unit test updates (A. Faghaninia, H. Tang, S.P. Ong, A. Jain)
- fix automated testing on pull requests (K. Mathew)
- misc fixes
v0.4.5
- extensive code review, code cleanup, and improved code docs - with some minor name refactoring
- new builders: dielectric, structureanalysis (currently gives dimensionality of structure)
- rewrite powerups as in-place with cleaner syntax
- improved installation tutorial (B. Bocklund)
- improve/fix/reorganize some unit tests
- bug fixes (A. Jain, H. Tang, K. Mathew, B. Bocklund)
v0.4.4
- NEB workflow (H. Tang)
- adsorption workflow (J. Montoya)
- improvements to Gibbs workflow (K. Mathew)
- misc bugfixes, improvements (A. Faghaninia, A. Jain)
v0.4.3
- Add Gibbs energy w/volume (K. Mathew)
- Draft EXAFS workflow (K. Matthew)
- Add slater-gamma formulation to compute the Gruneisen parameter (K. Matthew)
- gamma vasp powerup (S. Dwaraknath)
- More options for elasticity WF (J. Dagdalen)
- Add StdErrorHandler to handlers (A. Jain)
- Auto-detect and remove line_mode parameter in MMVaspDB (A. Jain)
- added unit tests
- misc cleanup, refactoring, and doc udpates
- misc bugfixes
v0.4.2
Caution
The tags_fws
powerup now has different default parameters!
- updates to piezo workflow (S. Dwaraknath)
- formation energy to Ehull builder (A. Faghaninia)
- tag_fws is more general (A. Faghaninia)
- updates for PMG naming schemes for vars (A. Jain)
- boltztrap runs can add tags (A. Faghaninia)
- can filter which tasks are used in materials builder (A. Faghaninia, A. Jain)
v0.4.1 * more fixes for elastic workflow (J. Montoya) * more validation for VASP runs (A. Faghaninia) * more flexible ObjectId insertion (A. Faghaninia) * misc doc updates (A. Jain)
v0.4 * rename of “MatMethods” to atomate(!) (A. Jain) * bulk modulus workflow and equation of state (K. Matthew) * add features to Gibbs workflows (K. Matthew) * elastic workflow updates (J. Montoya, K. Matthew) * Spin orbit coupling (A. Faghaninia) * HSE line-mode band structure workflow (A. Faghaninia) * Feff workflows (K. Matthew) * bug fixes (K. Matthew) * much code refactoring, cleanup, and many minor improvements (K. Matthew, A. Jain, J. Montoya, S.P. Ong, B. Bocklund, A. Faghaninia)
v0.3
- Raman workflow (K. Mathew)
- Gibbs workflow (K. Mathew)
- More efficient task builder (S. Ong)
- tag workflows and add_trackers powerups (A. Jain, A. Faghaninia)
- refactor elastic workflow (K. Mathew)
- bugfixes and tools package (K. Mathew)
v0.21
- Lammps workflows and packmol support (K. Mathew)
- Rework some of the RunVaspFake code (K. Mathew)
- Fixes to elastic workflow (J. Montoya)
- Minor refactoring (K. Mathew)
- Minor MD workflow updates (M. Aykol)
- Fix builder for HSE gap and add chemsys (A. Jain)
- WF metadata powerup (A. Jain)
- Minor bug fixes and misc. improvements (K. Mathew, J. Montoya, A. Faghaninia)
v0.2
- BoltzTraP transport workflows (A. Jain)
- major builder improvements (merge multiple collections, progressbar, config, more...)
- use FrozenJobErrorHandler by default (A. Jain)
- add basic configuration overrides for preset workflows (A. Jain)
- misc improvements and bugfixes (A. Jain, K. Mathew)
- py3 compatibility fixes (K. Mathew)
v0.1
- add some builders
- elastic + piezo workflows (J. Montoya + S. Dwaraknath)
- minor doc improvements (A. Faghaninia)
- misc code improvements and bug fixes, plus upgrades for new pymatgen (A. Jain)
v0.0.3
- initial release (A. Jain, S.P. Ong, K. Mathew, M. Aykol)