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Edit save_training_reactions in family.py to allow use for R_Recombination family Conda Build #453: Pull request #2922 opened by Nora-Khalil
10h 45m 12s atomlabels_in_save_training_reactions
atomlabels_in_save_training_reactions
10h 45m 12s
Add yaml input file support Conda Build #452: Pull request #2844 synchronize by rwest
8h 11m 55s vincthnngyn:feature/yaml-input-support
vincthnngyn:feature/yaml-input-support
8h 11m 55s
Miscellaneous changes, including a change to how species are named. Conda Build #451: Pull request #2921 opened by rwest
12h 26m 35s rwest:misc2
rwest:misc2
12h 26m 35s
Cov dep example notebook Conda Build #450: Pull request #2918 synchronize by sevyharris
9h 40m 46s sevyharris:cov_dep_example_notebook
sevyharris:cov_dep_example_notebook
9h 40m 46s
Cov dep example notebook Conda Build #449: Pull request #2918 synchronize by sevyharris
1h 37m 28s sevyharris:cov_dep_example_notebook
sevyharris:cov_dep_example_notebook
1h 37m 28s
Improvements to Chemkin file reading/parsing Conda Build #448: Pull request #2919 synchronize by rwest
15h 36m 45s rwest:chemkin_read
rwest:chemkin_read
15h 36m 45s
Change orthonormalization when projecting out rotors in Arkane Conda Build #447: Pull request #2913 synchronize by rwest
8h 35m 32s arkanebug
arkanebug
8h 35m 32s
Blowers-Masel fitting: changes and refactoring Conda Build #446: Pull request #2917 synchronize by rwest
17h 18m 20s rwest:fixbm
rwest:fixbm
17h 18m 20s
Yaml writer addition Conda Build #445: Pull request #2800 synchronize by rwest
14h 43m 21s yaml_writer_addition
yaml_writer_addition
14h 43m 21s
Cov dep example notebook Conda Build #444: Pull request #2918 synchronize by rwest
8h 41m 50s sevyharris:cov_dep_example_notebook
sevyharris:cov_dep_example_notebook
8h 41m 50s
Blowers-Masel fitting: changes and refactoring Conda Build #443: Pull request #2917 synchronize by rwest
3h 8m 40s rwest:fixbm
rwest:fixbm
3h 8m 40s
Cov dep example notebook Conda Build #442: Pull request #2918 synchronize by rwest
4h 12m 28s sevyharris:cov_dep_example_notebook
sevyharris:cov_dep_example_notebook
4h 12m 28s
Coverage-dependent thermochemistry for catalysis Conda Build #441: Pull request #2646 synchronize by rwest
11h 27m 41s 12Chao:cov_dep_therm
12Chao:cov_dep_therm
11h 27m 41s
Blowers-Masel fitting: changes and refactoring Conda Build #440: Pull request #2917 synchronize by rwest
5h 45m 41s rwest:fixbm
rwest:fixbm
5h 45m 41s
RDKit GetSSSR Non-determinism Fix Conda Build #439: Pull request #2920 synchronize by JacksonBurns
10h 37m 36s JacksonBurns:fix/rdkit_getsssr_determinism
JacksonBurns:fix/rdkit_getsssr_determinism
10h 37m 36s
Cov dep example notebook Conda Build #438: Pull request #2918 synchronize by rwest
4h 43m 25s sevyharris:cov_dep_example_notebook
sevyharris:cov_dep_example_notebook
4h 43m 25s
RDKit GetSSSR Non-determinism Fix Conda Build #437: Pull request #2920 synchronize by JacksonBurns
3h 22m 57s JacksonBurns:fix/rdkit_getsssr_determinism
JacksonBurns:fix/rdkit_getsssr_determinism
3h 22m 57s
Added Arkane xTB ESS adapter Conda Build #436: Pull request #2914 synchronize by JacksonBurns
7h 0m 12s xTB
xTB
7h 0m 12s
RDKit GetSSSR Non-determinism Fix Conda Build #435: Pull request #2920 opened by JacksonBurns
15m 22s JacksonBurns:fix/rdkit_getsssr_determinism
JacksonBurns:fix/rdkit_getsssr_determinism
15m 22s
Coverage-dependent thermochemistry for catalysis Conda Build #434: Pull request #2646 synchronize by rwest
7h 8m 9s 12Chao:cov_dep_therm
12Chao:cov_dep_therm
7h 8m 9s
Cov dep example notebook Conda Build #433: Pull request #2918 synchronize by sevyharris
5h 40m 31s sevyharris:cov_dep_example_notebook
sevyharris:cov_dep_example_notebook
5h 40m 31s
Coverage-dependent thermochemistry for catalysis Conda Build #432: Pull request #2646 synchronize by sevyharris
2h 24m 49s 12Chao:cov_dep_therm
12Chao:cov_dep_therm
2h 24m 49s
Coverage-dependent thermochemistry for catalysis Conda Build #431: Pull request #2646 synchronize by rwest
22m 39s 12Chao:cov_dep_therm
12Chao:cov_dep_therm
22m 39s
Change orthonormalization when projecting out rotors in Arkane Conda Build #430: Pull request #2913 synchronize by rwest
10h 52m 26s arkanebug
arkanebug
10h 52m 26s
Change orthonormalization when projecting out rotors in Arkane Conda Build #429: Pull request #2913 synchronize by rwest
8m 47s arkanebug
arkanebug
8m 47s