All pull requests

Pull requests

• Use one default of 0.1 THz for tol_imaginary_modes in all phonon workflows

  #1633·hrushikesh-s opened Oct 27, 2026Collaborator·5 tasks done·

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• Add an opt-in linear fit of the vibrational free energy for QHA volumes with imaginary modes

  #1632·hrushikesh-s opened Oct 27, 2026Collaborator·4 of 5 tasks·

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  7

• Bump matgl from 4.0.3 to 4.1.1

  dependenciespython
  #1621·dependabot[bot] opened Oct 26, 2026Bot·

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• [FIX] TorchSim string to enum conversion after deserialization

  #1619·akwarii opened Oct 23, 2026Contributor·5 tasks done·

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  1

• Inner-sphere reorganization energies (Q-Chem), with a constrained-DFT diabatic mode

  #1614·rohithsrinivaas opened Oct 20, 2026Contributor·

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• Add custodian-style frequency flattening to FrequencyOptFlatteningMaker

  #1613·rohithsrinivaas opened Oct 20, 2026Contributor·

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• [WIP] Fix atom positions in ASE NPT MD for non-upper-triangular cells

  #1608·hrushikesh-s opened Oct 16, 2026Collaborator·5 tasks done·

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• [WIP] Split the MD of the finite-temperature phonon workflow into several jobs

  #1607·hrushikesh-s opened Oct 16, 2026Collaborator·5 tasks done·

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• [WIP] Breaking: Read ASE MD velocities in Angstrom/fs and let MultiMDMaker chain VASP and ASE MD jobs

  #1606·hrushikesh-s opened Oct 16, 2026Collaborator·5 tasks done·

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  4

• [WIP] Dielectric workflow with relaxation

  #1605·ardunn opened Oct 16, 2026·2 of 5 tasks·

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  11

• [WIP] Add the finite-temperature phonon tutorial

  #1604·hrushikesh-s opened Oct 16, 2026Collaborator·5 tasks done·

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• [WIP] Add the docs of the finite-temperature phonon workflow

  #1603·hrushikesh-s opened Oct 16, 2026Collaborator·5 tasks done·

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• Raise an error for MTKNPT runs with a temperature or pressure schedule

  #1602·hrushikesh-s opened Oct 16, 2026Collaborator·5 tasks done·

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• Add the force field and VASP flows of the finite-temperature phonon workflow

  #1601·hrushikesh-s opened Oct 16, 2026Collaborator·5 tasks done·

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• Add the jobs and schema of the finite-temperature phonon workflow

  #1600·hrushikesh-s opened Oct 16, 2026Collaborator·5 tasks done·

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• Add a tutorial for the Debye-Waller workflow

  #1592·hrushikesh-s opened Oct 9, 2026Collaborator·5 tasks done·

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  5

• Add AIMS_ZIP_FILES setting and improve FHI-aims module typing

  #1582·akwarii opened Oct 8, 2026Contributor·5 tasks done·

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  16

• Fix copying of gzipped outputs and restart files

  #1581·akwarii opened Oct 8, 2026Contributor·5 tasks done·

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  5

• Add Debye-Waller factors as an option of the phonon makers

  new wfphonon
  #1580·hrushikesh-s opened Oct 8, 2026Collaborator·5 tasks done·

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  23

• Restructure the thermal expansion tutorial with stored results and no image files

  phonontutorial
  #1578·hrushikesh-s opened Oct 7, 2026Collaborator·5 tasks done·

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  6

• [WIP] CALPHAD workflow with ATAT sqs2tdb

  forcefieldsnew wf
  #1574·hrushikesh-s opened Oct 5, 2026Collaborator·5 tasks done·

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  16

• Bump upet from 0.2.5 to 0.3.0

  dependenciespython
  #1547·dependabot[bot] opened Sep 14, 2026Bot·

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  1

• Auto-update pre-commit hooks

  dependencies
  #1545·github-actions[bot] opened Sep 14, 2026Bot·

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• Port the magnetic exchange workflow from atomate1 (Heisenberg fit + Vampire Tc)

  #1528·Luguza opened Aug 18, 2026·5 of 7 tasks·

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• Add run_stats calculations and corresponding tests for FHI-aims

  #1527·TomatoTurtlez opened Aug 17, 2026·

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  13