atomate Changelog


  • add some QChem functionality! (S. Blau, E. Spotte-Smith)
  • better credential parsing in CalcDB (A. Rutt)
  • update paramiko for better security (A. Jain)
  • add tasks_settings.yaml to site-packages (A. Jain)


  • add CHGCAR and AECAR storage options (J. Shen)


  • various requirement updates, code refactorings, and bug fixes especially in Qchem and LAMMPs packages (S. Blau)


  • add Bader charge parsing (S. Dwaraknath)
  • parse_outputs can push fields to new FWS (S. Dwaraknath)
  • minor bug fix (S. Torrisi)
  • some testing updates (A. Faghaninia, S. Blau)


  • Overhaul and update of QChem in atomate (B. Wood, S. Blau)
  • Fix integration tests (A. Dunn)
  • Stop officially supporting Py2


  • some QChem tasks and workflows (B. Wood)
  • add full HSE band structure workflow (A. Jain)


  • allow list of ErrorHandler in RunVaspCustodian (A. Jain)
  • fix adsorption unit test (J. Montoya)


  • remove force checking in drone (S. Dwaraknath)
  • cleanups to DOS + BS parsing and insertion in GridFS (S. Dwaraknath)
  • code cleanup and bugfixes (S. Dwaraknath, specter119)
  • some more docs on offline mode (A. Jain)


  • standardize drones to datetime.utcnow() (J. Montoya)
  • fixed additional field serialization issue (J. Montoya)
  • fix defuse_unsuccessful logic, hat tip to @specter119 for pointing it out (A. Jain)
  • some doc updates (A. Jain)


  • fix pymatgen dep (A. Jain)


  • minor drones updates (S. Dwaraknath)
  • installation fix (P. Huck)


  • Bugfix database getter in builders (S. Dwaraknath)


  • update atwf to find the path to workflows better (M. Dias Costa)
  • better surface workflow naming (A. Jain)


  • change default behavior when a run looks OK but is unconverged (A. Jain)
  • Some test and code cleanups (S. Dwaraknath, J. Montoya)
  • update to FW names when no structure provided (S. Dwaraknath)
  • remove boltons dependency (A. Faghaninia)
  • fix max_force check for selective dynamics (J. Montoya)


  • update requirements to include boltons
  • bugfix for atwf (S. Dwaraknath)


  • New SCAN functional workflow (S. Dwaraknath)
  • remove dependence on pymatgen-db (S. Dwaraknath)
  • more bandgap properties parsed by drone (transition and is-direct) (S. Dwaraknath)
  • option to clean up large output files like WAVECAR (S. Dwaraknath)
  • option to recursively copy file tree in CopyFilesFromCalcLoc (A. Faghaninia)
  • bugfix: apply vasp_input_set_params when StaticFW have parents (specter119)
  • misc bugfixes (S. Dwaraknath, A. Jain)


  • New ferroelectrics workflow! (T. Smidt)
  • option to parse LOCPOT in VaspDrone (S. Dwaraknath)
  • rename set_fworker -> set_execution_option
  • more options for BoltztrapFW (A. Faghaninia)
  • misc. bugfixes (D. Broberg, K. Mathew, P. Huck)


  • powerup to preserve the same FWorker for all jobs in workflow (S. Dwaraknath)
  • DriftErrorHandler in VASP custodian jobs (S. Dwaraknath)
  • some FireTasks in anticipation of ferroelectrics workflow (T. Schmidt, A. Jain)


  • fix delta_volume_percent, set as new key and update FixTasksBuilder (B. Bocklund, A. Jain)
  • drone schema version reflects atomate version (M. Horton)
  • unit test fix (J. Montoya)


  • add config option for half_kpts_first and max force (A. Jain, S. Dwaraknath)
  • better logic for band structure parsing (S. Dwaraknath)
  • misc bugfix (P. Huck)


  • fix Gibbs wf db insertion (A. Dunn, K. Mathew)
  • minor doc updates & fixes (A. Jain)


  • Fix LepsFW after prev refactor (A. Jain)
  • Doc improvements (A. Jain, B. Bocklund)


  • 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)


  • 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 …


  • major improvements to LAMMPS workflow (B. Wood, K. Mathew)
  • doc updates (B. Bocklund)
  • minor cleanups (K. Mathew)


  • VASP drone stores original inputs (S. Dwaraknath)
  • updates to EELS workflow (K. Mathew)
  • misc cleanups (A. Jain, S.P. Ong, K. Mathew)


  • major improvements to elastic tensor calculations and compatibility with latest pymatgen (J. Montoya, K. Mathew)


  • remove PyPI download size by an order of magnitude


  • re-attempt to fix packaging of YAML workflow library in pip


  • attempt to fix packaging of YAML workflow library in pip
  • update doc links


  • 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)


  • 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)



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


  • 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)


  • NEB workflow (H. Tang)
  • adsorption workflow (J. Montoya)
  • improvements to Gibbs workflow (K. Mathew)
  • misc bugfixes, improvements (A. Faghaninia, A. Jain)


  • 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



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)


  • 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)


  • 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)


  • 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)


  • 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)


  • initial release (A. Jain, S.P. Ong, K. Mathew, M. Aykol)