All notable changes to this project will be documented in this file. Dates are displayed in UTC.
Generated by auto-changelog.
- Updated CHANGELOG.md
56e65b8
6 March 2024
- Get ready for new release
#287 - Fix equality comparison for
ExperimentalReferenceEntrydue to energy adjustments#286 - linting with ruff 3
39205b1 - fix typing of last_updated
a5949a7 - add test for energy adjustment comparison
2909580
7 February 2024
- Add CO2 correction and ensure units of eV/atom
#284 - Add CO2 atmospheric correction (model pCO2)
#283 - Updated CHANGELOG.md
2721119 - add CO2 atmospheric correction (model pCO2)
0a20a88 - Add missing factor of 1/3 to CO2 correction
6bb6b25
21 December 2023
- Update dependencies; fix bugs in InterpolatedEntry and deprecated NISTReferenceEntry
#282 - fix ruffs broken docstrings :(
b08dcf4 - add Deprecated entry checking, update dependencies
2663cd1 - fix interpolated entry get new temperature bug
b294d9c
13 November 2023
- Update dependencies (including pydantic2)
#279 - Update networks notebook
#278 - implement ruff pt 2
1ac4f91 - Implement ruff
53df69e - linting
7b93a61
11 October 2023
- Add default entry_id creation and better docs
#277 - Fix Gibbs entry bug when initializing with Species
#276 - Updated CHANGELOG.md
bb93f39 - fix Gibbs entry bug when initializing with Species
0daf280
1 September 2023
- Fix broken doc release / changelog
#273 - fix broken doc release
b3f0b0f - get rid of changelog in action
e790580 - fix broken symlink
33527dd
1 September 2023
1 September 2023
31 August 2023
- Fix release
#271 - Add synthesis planning code: interface reaction hulls, jobs/flows, and more
#270 - Add methods for setting open element and temperature to reaction set
#254 - GPU pathway solver updates
#190 - Update for NCI hackathon
#186 - add r2scan carbonate correction NB
5e24e06 - remove unnecessary nb
a32a2f0 - add weighted sum cf, fix secondary formula, update carbonate correction
2c8b66e
7 February 2023
- Patch release
#221 - Fix broken testing for next patch release
#220 - added data file in pip package
#218 - Bump mkdocs from 1.4.0 to 1.4.2
#189 - Bump pymatgen from 2022.10.22 to 2022.11.1
#187 - Bump pymatgen from 2022.09.21 to 2022.10.22
#184 - fix broken linting
e48b950 - Updated CHANGELOG.md
934cc10 - fix no implicit optional (new mypy bug)
0c05125
27 October 2022
- Implement support for rustworkx, drop graph-tool
#176 - Swap graph-tool for rustworkx
#175 - Fix serialization of reaction network
7406aec - first attempt at fixing problems with serialization
21df4a4 - fix broken docs from gt removal
2033864
25 October 2022
25 October 2022
- hopefully fix broken release workflow
#173
25 October 2022
25 October 2022
- trigger new version release
#172
25 October 2022
- Release new version to PyPI
#171 - Update README with better description, new patch release 6.0.1
#170 - Major update of reaction-network
#169 - update enumerators NB
906745f - Fix bugs in network job/flow
b62832d - remove fireworks support, better dataframe handling, network flow, bug
90284a2
26 May 2022
- Add carbonate correction, ability to turn off enumeration parallelization, minor bug fixes, new numba
#133 - Add carbonate correction and jupyter NB with fitting function
883ed66 - fix broken monty for new carbonate correction & change default limit
79e2a03 - update carbonate jupyter NB
28d95fc
31 March 2022
- Add support for multiprocessing via ray, add builders and pydantic models, bug fixes
#106 - Fix broken metastable_domains in chemical potential diagram
#102 - Add simple retrosynthesis builder
7e9db3e - update ray with better initialization and parallelization
f174500 - add better threshold for multiprocessing
32259ff
1 March 2022
- Update Github action for release
#100 - Fix for broken NIST data and small speedups for e_above_hull calculations
#90 - update broken NB
e3e904a - Add method for acquiring e_above_hull from an entry
1983bee - linting, add calculate_e_above_hulls flag
a93a66f
10 February 2022
- Address several performance issues, add FREED data, support for metastable CPDs
#88 - Add FREEDReferenceEntry, compress existing data,
a03af78 - Add caching for get_min_entry_by_formula, fix speed of minimize enumer
8c68259 - Add support for adding entry to existing cpd. Some bugs for domain assgn
871900b
1 February 2022
- Speed up enumerators and tests
#85 - speed up tests considerably
a6e0d3f - Updated CHANGELOG.md
9b11294 - get rid of NO2 entry, test open_elem checking
7e6aeac
21 January 2022
21 January 2022
- Fix github workflows
#75 - fix github workflows
f9fcb86 - Bump fireworks from 1.9.7 to 1.9.8
8178bf4 - Bump numpy from 1.22.0 to 1.22.1
08794da
21 January 2022
- New NetworkFW, competitiveness scores, updates to enumerators, and bug fixes + speed-ups
#59 - add barin table data, graph saving/loading
0c44c88 - Generate new NIST-JANAF data
4b350ab - update docs and docstrings
706b31d
30 September 2021
- [WIP] Add much-needed tests
#45 - Add docs files as well
1b3f9ce - add more tests for entries and reactions
e84ec08 - Add test files, clean up test directory, clean class docstrings
72d60c6
5 August 2021
- Update README and trigger release
#34 - Update README.md
d23e4ec - Use PAT instead of Github token
481af85
5 August 2021
- Bug fix for interdependent reactions
#33 - bug fix for interdependent rxns
f4bce46 - fix linting issue
0ede444
5 August 2021
- Fix and deploy docs
#32 - Add workflows to test and deploy docs
e0352d5 - Remove old references for now
e4c5569 - update python versions
29dd635
5 August 2021
- Major refactor of entire reaction-network package
#23 - Merging of major revision reaction-network code
#5 - Repo Cleanup
#4 - switch docs to Markdown
365cd49 - update demo NB
35a153a - fix environment.yml again!
e4180df
21 July 2020