Issues

• Bug in get_cutoffs function: undefined variable supercell_structure [lattice_dynamics workflow]

  hackingmaterials/atomate#793 · Filter by author SergeevGregory opened on May 8, 2025
  1

• numpy.bool_ error

  hackingmaterials/atomate#792 · Filter by author jinlhr542 opened on Sep 21, 2024

• Can't run mutiple queues on one node with error : mpirun noticed .... exited on signal 15 (Terminated)

  hackingmaterials/atomate#748 · Filter by author aijcode opened on Feb 20, 2022

• Possible issue passing POTCAR to child firework

  bug
  hackingmaterials/atomate#661 · Filter by author rwoodsrobinson opened on May 15, 2021

• Add setup hint for Atlas users: ssl: true + authsource: admin needed in my_launchpad.yaml

  improvement
  hackingmaterials/atomate#635 · Filter by author janosh opened on Apr 14, 2021
  1

• VASP Drone and onsite_density_matrix causing large document sizes

  bugimprovement
  hackingmaterials/atomate#577 · Filter by author mkhorton opened on Jan 27, 2021
  2

• FEFF Drone and task doc validation

  improvement
  hackingmaterials/atomate#366 · Filter by author shyamd opened on Jan 22, 2020

• Remove DriftErrorHandler to default handlers until fixed, add warning to drone

  bugimprovement
  hackingmaterials/atomate#316 · Filter by author mkhorton opened on Oct 18, 2019

• Default POTCAR settings for Lanthanides not compatible with Hybrid DFT

  bug
  hackingmaterials/atomate#309 · Filter by author utf opened on Oct 3, 2019
  5

• Improve RunVaspCustodian to store standard error output

  improvement
  hackingmaterials/atomate#297 · Filter by author mkhorton opened on Jun 18, 2019
  3

• Polarization task doesn't write ionic polarization to database

  improvement
  hackingmaterials/atomate#296 · Filter by author sthartman opened on Jun 12, 2019

• Atomate v2: issues that require issues

  improvement
  hackingmaterials/atomate#292 · Filter by author computron opened on May 30, 2019
  2

• Atomate v2: organization of pre-built workflows

  improvement
  hackingmaterials/atomate#291 · Filter by author computron opened on May 30, 2019
  22

• Atomate v2: consistent signature for Firework constructor arguments

  improvement
  hackingmaterials/atomate#290 · Filter by author computron opened on May 30, 2019
  6

• Atomate v2: high-level unit testing strategy

  improvement
  hackingmaterials/atomate#289 · Filter by author computron opened on May 30, 2019
  17

• Slabs in adsorption wfs are slightly different from slabs in test_files

  improvement
  hackingmaterials/atomate#282 · Filter by author JosephMontoya-TRI opened on Apr 13, 2019
  1

• Structure Optimization may not be converged with respect to kpts

  hackingmaterials/atomate#280 · Filter by author shyamd opened on Mar 30, 2019
  1

• get_wf should help users if they don't know what presets are available

  improvement
  hackingmaterials/atomate#279 · Filter by author mkhorton opened on Mar 26, 2019
  2

• kpoints file not overridden for nscf calculation

  bugimprovement
  hackingmaterials/atomate#278 · Filter by author dyllamt opened on Mar 26, 2019
  10

• Better presets for DOS calculations

  improvement
  hackingmaterials/atomate#277 · Filter by author dyllamt opened on Mar 25, 2019
  20

• Atomate Drone Schema and Migrations

  improvement
  hackingmaterials/atomate#273 · Filter by author mkhorton opened on Mar 12, 2019

• Gibbs Workflow -- possible LEPSILON oversight?

  improvement
  hackingmaterials/atomate#272 · Filter by author mattmcdermott opened on Mar 7, 2019
  1

  

• Gibbs Workflow -- Phonopy QHA refactor error

  bugimprovement
  hackingmaterials/atomate#271 · Filter by author mattmcdermott opened on Mar 7, 2019
  10

• Duplicate defaults in atomate

  bug
  hackingmaterials/atomate#268 · Filter by author shyamd opened on Jan 30, 2019
  26

• add a simple builder for elasticity data

  improvement
  hackingmaterials/atomate#261 · Filter by author computron opened on Nov 12, 2018