PhasesResearchLab/ESPEI

Issues

• Remove deprecated `plot_parameters` and `_compare_data_to_parameters` in ESPEI 0.9

  #178 opened 4 months ago by bocklund
  1

• Remove deprecated option of setting the `mcmc.scheduler` to string `"None"` in ESPEI 0.9

  #166 opened 4 months ago by bocklund
  1

• Remove deprecated `multiplot` and `eqdataplot` in ESPEI 0.9

  #163 opened 4 months ago by bocklund
  1

• Update Cu-Mg example with the latest set of data and weights as used in the manuscript

  #98 opened 4 months ago by bocklund
  1

• Memory leak when running MCMC in parallel

  #230 opened 3 years ago by bocklund
  3

• Consider using pydantic instead of cerberus for the schema and validation

  #250 opened a year ago by bocklund
  0

• MCMC Initialized chains should include initial point

  #243 opened a year ago by toastedcrumpets
  1

• activity_error does not pass on parameters of current MC state for calculating residuals

  #245 opened a year ago by tobiasspt
  0

• formatted_parameter broken by SymEngine

  #238 opened 2 years ago by bocklund
  0

• Error when running Cu-Mg example

  #233 opened 3 years ago by latmarat
  4

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

  #226 opened 3 years ago by tobiasspt
  1

• ENH: Allow multiple datasets directories to be specified in YAML input

  #214 opened 3 years ago by bocklund
  1

• Adding stoichiometric compound functions

  #131 opened 3 years ago by wahab2604
  3

• DOC: Document how weights work

  #213 opened 3 years ago by bocklund
  0

• Espei not compatible with pycalphad 0.9.1

  #207 opened 3 years ago by wahab2604
  3

• MCMC step stucked using the ESPEI 0.8.3 version

  #189 opened 4 years ago by HaihuiZhang
  10

• ERROR occurred using the new development version

  #173 opened 4 years ago by HaihuiZhang
  12

• DOC: more clearly motivate _why_ ESPEI exists and _who_ should use it

  #175 opened 4 years ago by bocklund
  0

• DOC: unify the `README.rst` and `docs/index.rst`

  #172 opened 4 years ago by bocklund
  0

• DOC: add recipes or a tutorial for uncertainty propagation with pycalphad

  #170 opened 4 years ago by bocklund
  0

• DOC: `make latexpdf` fails with a TeX error

  #167 opened 4 years ago by bocklund
  0

• Improve logging

  #157 opened 4 years ago by bocklund
  0

• Fitting HM, SM, CPM in parameter selection

  #81 opened 6 years ago by bocklund
  0

• Non-equilibrium thermochemical dataset weights may break parameter generation broadcasting

  #128 opened 4 years ago by bocklund
  0

• Remove deprecated `mcmc.py` in ESPEI 0.8

  #160 opened 4 years ago by bocklund
  0

• `espei.plot.multiplot` still uses `eqplot`

  #159 opened 4 years ago by bocklund
  0

• Hardcoded SER reference data can break detection of formation reference state for gases

  #150 opened 4 years ago by bocklund
  0

• AttributeError: 'NoneType' object has no attribute 'values'

  #132 opened 4 years ago by HaihuiZhang
  4

• Problem with tinydb version

  #126 opened 4 years ago by davidkleiven
  1

• Enable the `X` conditions in thermochemical data so that experimental multi-sublattice data can be fit

  #104 opened 5 years ago by bocklund
  2

• Build tool to help generate symbolic expressions for unary plugins

  #123 opened 5 years ago by bocklund
  0

• Prepare datasets at the beginning of the MCMC run so they don't have to be queried every iteration

  #99 opened 5 years ago by bocklund
  1

• MCMC thermochemical error uses per mole-atom units while pycalphad returns mole-formula units

  #101 opened 5 years ago by bocklund
  1

• A strange log appears when using the MCMC optimization.yaml command

  #108 opened 5 years ago by HaihuiZhang
  2

• The latest version of espei = 0.7.2 get an error when plot

  #106 opened 5 years ago by HaihuiZhang
  5

• Sublattice site ratios in the phase models are silently allowed to be inconsistent with JSON datasets

  #107 opened 5 years ago by bocklund
  1

• Move try/except around calculate_zpf_error in the likelihood function to inside the calculate_zpf_error function

  #94 opened 6 years ago by bocklund
  2

• Approach for fitting or providing VA model parameters

  #89 opened 6 years ago by bocklund
  3

• Be able to provide a TDB with existing parameters to parameter selection

  #82 opened 6 years ago by bocklund
  1

• Overfitting where data is sparse

  #96 opened 6 years ago by bocklund
  0

• Fitting to data that does not have certain model contributions

  #90 opened 6 years ago by bocklund
  1

• Add ability to fix parameters for endmembers if the formation energy of that endmember is above a certain threshold

  #103 opened 6 years ago by bocklund
  0

• Refactor the settings dict into a class

  #100 opened 6 years ago by bocklund
  0

• Thermochemical error is incorrectly calculated when model y fractions and data y fractions disagree

  #95 opened 6 years ago by bocklund
  1

• Memory leak in MCMC, memory usage and calculation time both increase over time

  #93 opened 6 years ago by bocklund
  1

• Add support for a NoRefinementSolver to speed up calculations

  #92 opened 6 years ago by bocklund
  1

• Fix CI package constraints

  #87 opened 6 years ago by bocklund
  1

• Some doubt about parameter selection?

  #88 opened 6 years ago by superjery
  1

• Enable supplying data reference states that are not *T (e.g. 298.15K)

  #85 opened 6 years ago by bocklund
  0

• Develop a logo

  #83 opened 6 years ago by bocklund
  0