Xiaorui Dong

Issues in the `XY_Addition_MultipleBond` training data and corresponding libraries

3

Hey David @davidfarinajr , During the hackathon (Mar 28, 2022), we found that the training data in the reaction family `XY_Addition_MultipleBond` has no `Tmin` and `Tmax` data, which is partially...

Generated tree for Cyclic Ether Formation family. This is generated following the guidance of RMG developer hour (Jun 7, 2021). Note: - Previously, this family only supports reactions for 3,...

New training reactions from my calculation at CBS-QB3 level of theory with 1D separable hindered rotor approximation by me (@xiaoruiDong) were added. All original and intermediate files are included in...

Question about C2H4+O_Klipp2017 library

4

This is a library I previously used in the model generation, but some analyses make me reconsider this choice. The general question is **how we should use this library?** Here...

Suggestions on kinetic libraries

1

1. C3, Fulvene_H, C10H11, vinylCPO_H and napthalene_H have the same descriptions. Maybe Either combine them into one library or tailored descriptions and put them under a folder(like Dooley) 2. 2009_Sharma_C5H5_CH3_highP...

Update the environment to reflect the addition of RMS into RMG

2

Recently RMG added new dependencies related to RMS. Add those dependencies according to the environment file in RMG.

SSH improvement phase2

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This is the second phase of SSH and server communication improvement. A major impetus is that I found the behavior of `paramiko` is slightly different now. In a previous version,...

Optical isomer number may be incorrect

2

**Describe the bug** **declaration** I am directly calling the APIs. But from my preliminary check, the ARC workflow can be also suffering from this issue. Currently, in ARC, the `opticalIsomers`...

Improper to neglect single-well hindered rotor with a high barrier?

1

I am trying to benchmark some of our calculations. Currently, ARC will neglect a single-well hindered rotor with a high barrier. It is reasonable when the PES shape is close...

Recently, C3DDB server is suffering from multiple issues: file system issues and queue software issues, which helps us identify more cases ARC needs to consider. For example, today, I (manually)...