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Backfill database with historical vasp runs?
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2
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344
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October 24, 2022
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Ferroelectric analyzier jor error
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4
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391
|
June 15, 2022
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How to get the data of vacuum level(many materials) by the atomate tools after calcution?
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0
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313
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June 15, 2022
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[atomate2] parsing of f orbitals in dos
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2
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441
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May 23, 2022
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Launching at directory workflow was added from
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1
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369
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May 19, 2022
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Adding meta tag for optimize task
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1
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329
|
May 19, 2022
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[atomate2] restart for long running HSE jobs
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0
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403
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May 18, 2022
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Failed to load vasprun.xml
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2
|
751
|
May 16, 2022
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DFT relaxation of crystal structures (esp. to retrieve relaxed formation energy) achievable with atomate or atomate2 workflows?
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1
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564
|
April 1, 2022
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Fireworks automatically runs Bader analysis when binary present
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1
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389
|
March 31, 2022
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Running example workflow using LAMMPS
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4
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825
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March 30, 2022
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Can't run mutiple queues on one node with error : mpirun noticed .... exited on signal 15
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0
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273
|
March 3, 2022
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Pymatgen complaining about missing deprecated POTCAR files
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8
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1120
|
February 12, 2022
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Differences between atomate and atomate2
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2
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1077
|
February 7, 2022
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Using atomate with PostgreSQL database
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2
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371
|
January 27, 2022
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Extending the set of abstract variables that can be referenced as part of built in atomate firetasks
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0
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310
|
December 16, 2021
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Exactly reproduce VASP parameters and total energy
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1
|
1000
|
December 6, 2021
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Fireworkers continue running even when no ready FWs exist in database
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2
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633
|
December 3, 2021
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Split Workflow across Multiple Workers
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4
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584
|
November 11, 2021
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Breadcrumbs in computations
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1
|
312
|
November 6, 2021
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Is there any way to run singleshot on a specific task?
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2
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416
|
October 13, 2021
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Option to copy CHGCAR or WAVECAR from prev_calc_loc or prev_calc_dir in StaticFW
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2
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402
|
September 22, 2021
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Make a lammps data file including: Atoms position, bonds, angles, dihedrals
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0
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390
|
September 13, 2021
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How to parse the AFM structure and save structure treating the site with different magnetic moment as if different elements
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5
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701
|
September 10, 2021
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Does atomate/pymatgen do re-relax?
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|
2
|
466
|
September 9, 2021
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Error for creating workflow with atomate
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0
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401
|
August 27, 2021
|
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Wf_dielectric_constant fails with KeyError: 'piezo_ionic_tensor' after relaxation
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7
|
533
|
August 23, 2021
|
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How to write a parameters to YAML file denpends on workflow
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0
|
327
|
July 7, 2021
|
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What is the difference between the "default" and "strict" sets of Custodian error handlers?
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1
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320
|
June 25, 2021
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Atomate.vasp.workflows not working
|
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5
|
510
|
June 22, 2021
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