All pull requests

Pull requests

• add chatbot feature for CHEMSMART

  #712·xinglong-zhang opened Oct 29, 2026Owner·

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  2

• support to read npz file from DGL QM9 and revQM9

  #711·TIntt0 opened Oct 28, 2026Contributor·

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  7

• Split Gaussian16Output heavy-element basis into name and functions

  #709·xinglong-zhang with CopilotAI opened Oct 16, 2026·

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  1

  4

  

• Separate program template copying from project YAML updates

  #708·xinglong-zhang with CopilotAI opened Oct 16, 2026·

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  1

  

• Cv screening

  #701·laurag172213-bit opened Sep 29, 2026·

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  10

• Add second-order NBO perturbation parsing and run mol nbo visualization support

  #693·xinglong-zhang with CopilotAI opened Sep 15, 2026·

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  1

  

• Add initial literature-derived GROMACS project setting templates

  #685·Ayson-HAN opened Sep 4, 2026·

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  3

• Feature: added soap descriptors

  #679·ryanleung521 opened Aug 28, 2026·

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  3

• Feat: add support for chained jobs orchestration

  #668·liu-jing-yi opened Aug 14, 2026Collaborator·

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  4

• feat(pyscf): add PySCF and GPU4PySCF CLI integration

  #657·Hongjiseung-ROK opened Aug 5, 2026Contributor·

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  3

• feat(cli): discover installed plugin commands via entry points

  #652·xinglong-zhang with CopilotAI opened Aug 1, 2026·

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  1

  1

  

• Complete GROMACS NPT and production MD integration

  #641·Ayson-HAN opened Jul 25, 2026·

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  8

• Improve coverage

  #626·xinglong-zhang opened Jul 20, 2026Owner·

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  2

• Iterate v2

  #617·Lewen-WangCC opened Jul 18, 2026Collaborator·

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  1

• feat: add steric and sterimol property in Molecule class

  #610·ryanleung521 opened Jul 10, 2026·

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  7

• Automate validated fragment reactant opt/SP jobs with QRC fallback in Gaussian DIAS workflow

  #584·xinglong-zhang with CopilotAI opened Jun 7, 2026·

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  1

  19

  

• feat: agent for chemsmart

  #569·xinglong-zhang opened May 22, 2026Owner·

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  1

• Add optional TS reaction-coordinate validation for imaginary-frequency screening

  #568·xinglong-zhang with CopilotAI opened May 21, 2026·

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  1

  

• add initial mecp job

  #544·xinglong-zhang opened Apr 23, 2026Owner·

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  40

• Fix ORCA COSMORS output parsing: skip solvent geometry and COSMORS energy lines

  #515·xinglong-zhang with CopilotAI opened Mar 19, 2026·

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  1

  

• WIP: External Gaussian calculator

  #496·benjaminchen22 opened Mar 8, 2026Collaborator·

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• support for reading molecules from ccdc number

  #418·xinglong-zhang opened Dec 22, 2025Owner·

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  9

• WIP: read molecule from image file

  #417·xinglong-zhang opened Dec 21, 2025Owner·

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  33

• Add XTB calculator interface for Gaussian TS optimization

  #363·xinglong-zhang with CopilotAI opened Nov 28, 2025·

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  1