PhasesResearchLab/ESPEI issues and pull requests

#260 - Endmembers wrapped in sublattices for fixed configuration datasets should behave as endmembers

Issue - State: open - Opened by bocklund about 1 month ago

#259 - MAINT: Bump pycalphad minimum required version to 0.11.0

Pull Request - State: closed - Opened by bocklund about 2 months ago

#258 - MAINT: Remove included figure from README

Pull Request - State: closed - Opened by bocklund about 2 months ago

#257 - MAINT: Remove ESPEI 0.9 deprecations (plotting and scheduler="None")

Pull Request - State: closed - Opened by bocklund about 2 months ago

#256 - MAINT: Migrate to PyCalphad Workspace

Pull Request - State: closed - Opened by bocklund 2 months ago - 1 comment

#255 - NumPy 2.0 support

Pull Request - State: closed - Opened by bocklund 3 months ago - 1 comment

#254 - ENH: Performance improvements for generating candidate models

Pull Request - State: closed - Opened by bocklund 9 months ago - 1 comment

#253 - FIX: Fix Residual protocol for MCMC for Python 3.11

Pull Request - State: closed - Opened by bocklund 9 months ago

#252 - FIX: fix dataplot for ternary cases with HYPERPLANE

Pull Request - State: closed - Opened by bocklund 9 months ago - 1 comment

#251 - ENH: Add framework for property model parameter generation

Pull Request - State: closed - Opened by bocklund 10 months ago - 3 comments

#250 - Consider using pydantic instead of cerberus for the schema and validation

Issue - State: open - Opened by bocklund 10 months ago

#249 - Add initial/mean point to chains to fix #243

Pull Request - State: closed - Opened by toastedcrumpets 11 months ago - 2 comments

#248 - MAINT: Migrate from pydantic `PyObject` to `ImportString`

Pull Request - State: closed - Opened by bocklund 11 months ago

#247 - MAINT: Support pydantic v2

Pull Request - State: closed - Opened by bocklund about 1 year ago - 1 comment

#246 - FIX: Correctly pass parameters through calculate_activity_error

Pull Request - State: closed - Opened by bocklund over 1 year ago

#245 - activity_error does not pass on parameters of current MC state for calculating residuals

Issue - State: closed - Opened by tobiasspt over 1 year ago

#244 - Minor ENH to espei_script.py

Pull Request - State: closed - Opened by Zhyrek over 1 year ago - 1 comment

#243 - MCMC Initialized chains should include initial point

Issue - State: closed - Opened by toastedcrumpets about 2 years ago - 1 comment

#241 - FIX: Fix isothermal ternary projection dataplots

Pull Request - State: closed - Opened by bocklund about 2 years ago

#240 - FIX: Support varying pressure and P-X plots in dataplot() and ravel_zpf_values()

Pull Request - State: closed - Opened by bocklund about 2 years ago

#239 - FIX: Fix printing bug when refdata is not found

Pull Request - State: closed - Opened by bocklund about 2 years ago

#238 - formatted_parameter broken by SymEngine

Issue - State: open - Opened by bocklund about 2 years ago

#237 - MAINT: Drop Python 3.7 (following NEP-29)

Pull Request - State: closed - Opened by bocklund over 2 years ago

#236 - ENH/MAINT: Refactor residual/likelihood functions

Pull Request - State: closed - Opened by bocklund over 2 years ago - 1 comment

#235 - MAINT: Remove graph of optimizer history

Pull Request - State: closed - Opened by bocklund over 2 years ago

#234 - Add of site fraction data into ESPEI

Pull Request - State: closed - Opened by HUISUN24 over 2 years ago - 3 comments

#233 - Error when running Cu-Mg example

Issue - State: closed - Opened by latmarat over 2 years ago - 4 comments

#232 - MAINT: Update for CompositionSet-based PyCalphad solver

Pull Request - State: closed - Opened by bocklund over 2 years ago

#231 - Fix small typo on homepage

Pull Request - State: closed - Opened by richardotis over 2 years ago - 1 comment

#230 - Memory leak when running MCMC in parallel

Issue - State: open - Opened by bocklund over 2 years ago - 3 comments

#229 - FIX: Fix generate_symmetric_group for FCC 4SL

Pull Request - State: closed - Opened by bocklund over 2 years ago - 1 comment

#227 - MAINT: Bump minimum pycalphad to 0.10.0 and support Python 3.10

Pull Request - State: closed - Opened by bocklund over 2 years ago

#226 - Unable to use activity data in binary Fe-C with Graphite as reference state

Issue - State: open - Opened by tobiasspt over 2 years ago - 1 comment

#225 - ENH: Performance improvements in parameter selection

Pull Request - State: closed - Opened by bocklund over 2 years ago - 1 comment

#224 - DOC: Refine and update index/readme documentation

Pull Request - State: closed - Opened by bocklund over 2 years ago

#223 - MAINT: Remove all matplotlib gca() calls

Pull Request - State: closed - Opened by bocklund over 2 years ago

#222 - MAINT: scikit-learn: remove normalize parameter

Pull Request - State: closed - Opened by bocklund over 2 years ago

#221 - ENH: Allow entering the `HYPERPLANE` phase in ZPF vertices to control the compositions for the target hyperplane

Pull Request - State: closed - Opened by bocklund over 2 years ago - 2 comments

#220 - ENH: Support passing an existing database to load_datasets

Pull Request - State: closed - Opened by bocklund over 2 years ago - 1 comment

#218 - ENH: MCMC: Add support for fitting subsets of the database components given in phase models

Pull Request - State: closed - Opened by bocklund almost 3 years ago

#217 - BLD/MAINT: Pin Python version for sphinx-build action

Pull Request - State: closed - Opened by bocklund almost 3 years ago

#216 - ENH: Extract the plotting function for plotting predicted non-equilibrium thermochemical data

Pull Request - State: closed - Opened by bocklund almost 3 years ago

#215 - TST: Add tests for pickling the context for each MCMC data type

Pull Request - State: closed - Opened by bocklund almost 3 years ago

#214 - ENH: Allow multiple datasets directories to be specified in YAML input

Issue - State: open - Opened by bocklund almost 3 years ago - 1 comment

#213 - DOC: Document how weights work

Issue - State: open - Opened by bocklund about 3 years ago
Labels: documentation

#212 - ENH: Use SymEngine in ESPEI

Pull Request - State: closed - Opened by richardotis about 3 years ago - 3 comments
Labels: enhancement, maintenance

#211 - FIX: Improve sampling of ZPF points for constrained equilibria

Pull Request - State: closed - Opened by bocklund about 3 years ago

#210 - ENH: ZPF error: pull `build_phase_records` out of the vertex loop

Pull Request - State: closed - Opened by bocklund about 3 years ago

#209 - MAINT: Bump minimum pycalphad to 0.9.2

Pull Request - State: closed - Opened by bocklund about 3 years ago

#208 - FIX: Shadow_functions_calculate_: Propagate fixes from Pycalphad calculate to espei shadow functions for associate TDB

Pull Request - State: closed - Opened by wahab2604 about 3 years ago - 2 comments

#207 - Espei not compatible with pycalphad 0.9.1

Issue - State: closed - Opened by wahab2604 about 3 years ago - 3 comments