=================
atomate Changelog
=================

**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)