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Pull requests: ReactionMechanismGenerator/RMG-Py
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Send P in SI units to Chebyshev.fit_to_data() when reversing a rate
#2662
opened May 16, 2024 by
alongd
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Improve how large molecules are automatically cut during mechanism generation
#2660
opened May 14, 2024 by
donerancl
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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
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Overhaul RMG-RMS Python-Julia dependencies & Add tests for many testless Arkane network algorithms
#2640
opened Mar 22, 2024 by
hwpang
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updating 'rotconsts' ref to be compatible with cclib v1.8+
#2639
opened Mar 20, 2024 by
ChrisBNEU
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revise conda recipe and github actions to execute it
#2636
opened Mar 15, 2024 by
JacksonBurns
•
Draft
Avoid Unnecessary Julia Operations + Optional RMS Installation
#2631
opened Mar 11, 2024 by
JacksonBurns
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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
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Add libxrender1 as a system-level dependency in Unix-based installation instructions
#2620
opened Mar 1, 2024 by
ntietje1
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Make surface molecules from smiles using Argon workaround
Topic: Catalysis
#2607
opened Feb 7, 2024 by
sevyharris
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Added a species constraint for the max number of rings fused together
#2606
opened Feb 7, 2024 by
alongd
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Add to_cantera_kinetics for SurfaceArrhenius and StickingCoefficient kinetics classes
#2597
opened Jan 29, 2024 by
sevyharris
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Change method for loading energies from Gaussian log files to regex search to avoid errors
#2595
opened Jan 23, 2024 by
donerancl
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correct surface_site_density input attribute typo
Complexity: Low
#2532
opened Aug 21, 2023 by
sevyharris
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adding resonance for adsorbates
Status: WIP
This is currently work-in-progress
#2511
opened Jul 31, 2023 by
bjkreitz
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