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Pull requests list

Garbage Commit to Trigger CI (see #2663)
#2667 opened Jun 4, 2024 by JacksonBurns Loading…
3
Load a kinetic library not in the RMG database
#2663 opened May 18, 2024 by alongd Loading…
13
Send P in SI units to Chebyshev.fit_to_data() when reversing a rate
#2662 opened May 16, 2024 by alongd Loading…
2
Improve how large molecules are automatically cut during mechanism generation
#2660 opened May 14, 2024 by donerancl Loading…
2
Run Complete CI on MacOS and Ubuntu
#2648 opened Apr 3, 2024 by JacksonBurns • Draft
5
Coverage-dependent thermochemistry for catalysis
#2646 opened Apr 1, 2024 by 12Chao Loading…
2
Fixing conda binary build via optional RMS install (dependent on #2631) Status: Blocked by PR This PR is dependent on another PR
#2641 opened Mar 22, 2024 by JacksonBurns Loading…
@JacksonBurns
15
Overhaul RMG-RMS Python-Julia dependencies & Add tests for many testless Arkane network algorithms
#2640 opened Mar 22, 2024 by hwpang Loading…
54
updating 'rotconsts' ref to be compatible with cclib v1.8+
#2639 opened Mar 20, 2024 by ChrisBNEU Loading…
21
revise conda recipe and github actions to execute it
#2636 opened Mar 15, 2024 by JacksonBurns • Draft
39
Upgrading to Python 3.11/2
#2635 opened Mar 15, 2024 by JacksonBurns • Draft
@JacksonBurns
Avoid Unnecessary Julia Operations + Optional RMS Installation
#2631 opened Mar 11, 2024 by JacksonBurns Loading…
1
@JacksonBurns
22
Reimplement Clar Optimization with Scipy MILP Complexity: Medium Module: Resonance Python 3.11 Transition PRs and Issues related to transitioning from Python 3.7 to 3.11 RMG-Py Status: WIP This is currently work-in-progress
#2623 opened Mar 5, 2024 by xiaoruiDong Loading…
@xiaoruiDong
7
Add libxrender1 as a system-level dependency in Unix-based installation instructions
#2620 opened Mar 1, 2024 by ntietje1 Loading…
10
Make surface molecules from smiles using Argon workaround Topic: Catalysis
#2607 opened Feb 7, 2024 by sevyharris Loading…
1
@sevyharris
1
Added a species constraint for the max number of rings fused together
#2606 opened Feb 7, 2024 by alongd Loading…
6
Reconciling Electrochem Branch with main
#2598 opened Feb 1, 2024 by JacksonBurns • Draft
@JacksonBurns
10
Add to_cantera_kinetics for SurfaceArrhenius and StickingCoefficient kinetics classes
#2597 opened Jan 29, 2024 by sevyharris Loading…
1
@sevyharris
4
Improve isodesmic and add element balance constraints
#2596 opened Jan 24, 2024 by hwpang Loading…
28
Change method for loading energies from Gaussian log files to regex search to avoid errors
#2595 opened Jan 23, 2024 by donerancl Loading…
15
correct surface_site_density input attribute typo Complexity: Low
#2532 opened Aug 21, 2023 by sevyharris Loading…
1
3
adding resonance for adsorbates Status: WIP This is currently work-in-progress
#2511 opened Jul 31, 2023 by bjkreitz Loading…
@alongd @bjkreitz
42
Allow disabling of RMS yaml writer for speedup
#2508 opened Jul 26, 2023 by ChrisBNEU Loading…
1
20
Added Boron into element and atom types
#2383 opened Mar 2, 2023 by ssun30 Loading…
1
6
Create YAML file outputs in RMG for use in Cantera
#2321 opened Jul 13, 2022 by Nora-Khalil Loading…
@Nora-Khalil
28
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