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Pymatgen complaining about missing deprecated POTCAR files
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8
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1439
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February 12, 2022
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Differences between atomate and atomate2
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2
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1261
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February 7, 2022
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Using atomate with PostgreSQL database
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2
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439
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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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352
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December 16, 2021
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Exactly reproduce VASP parameters and total energy
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1
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1289
|
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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758
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December 3, 2021
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Split Workflow across Multiple Workers
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4
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709
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November 11, 2021
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Breadcrumbs in computations
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1
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385
|
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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497
|
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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533
|
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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438
|
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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947
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September 10, 2021
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Does atomate/pymatgen do re-relax?
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2
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557
|
September 9, 2021
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Error for creating workflow with atomate
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0
|
458
|
August 27, 2021
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Wf_dielectric_constant fails with KeyError: 'piezo_ionic_tensor' after relaxation
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7
|
680
|
August 23, 2021
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How to write a parameters to YAML file denpends on workflow
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0
|
394
|
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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367
|
June 25, 2021
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Atomate.vasp.workflows not working
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5
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629
|
June 22, 2021
|
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Error running VASP in offline mode
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4
|
979
|
May 28, 2021
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Insertion Worflow optimizefw_kwargs Issue
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11
|
676
|
May 28, 2021
|
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Ferroelectric job error
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4
|
1228
|
May 18, 2021
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Error of ferroelectric workflow generation
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4
|
892
|
May 18, 2021
|
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Bug: Import statements from Pymatgen are outdated w/ newest version
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6
|
705
|
April 30, 2021
|
|
Documentation Problems
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|
1
|
488
|
April 30, 2021
|
|
Properly setting ncores for batch VASP runs
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4
|
822
|
March 25, 2021
|
|
General Mongodb management question
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2
|
503
|
March 20, 2021
|
|
Automating convergence testing
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3
|
751
|
March 20, 2021
|
|
Plotting Raman Tensor workflow results
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0
|
317
|
March 15, 2021
|
|
Missing Documentation on
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0
|
356
|
March 11, 2021
|
|
Check the forces after DFPTFW
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|
0
|
316
|
February 16, 2021
|