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About the Atomate category
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1
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398
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November 11, 2019
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Failed to load vasprun.xml
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2
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51
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May 16, 2022
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Adding meta tag for optimize task
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0
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12
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May 16, 2022
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Launching at directory workflow was added from
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0
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13
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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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92
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April 1, 2022
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Fireworks automatically runs Bader analysis when binary present
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1
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55
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March 31, 2022
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Running example workflow using LAMMPS
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4
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305
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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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47
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March 3, 2022
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Pymatgen complaining about missing deprecated POTCAR files
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8
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312
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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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191
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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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82
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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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96
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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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220
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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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180
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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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195
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November 11, 2021
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Breadcrumbs in computations
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1
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89
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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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119
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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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145
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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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97
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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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141
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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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145
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September 9, 2021
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Error for creating workflow with atomate
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0
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123
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August 27, 2021
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Wf_dielectric_constant fails with KeyError: 'piezo_ionic_tensor' after relaxation
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7
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189
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August 23, 2021
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How to write a parameters to YAML file denpends on workflow
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0
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112
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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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122
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June 25, 2021
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Atomate.vasp.workflows not working
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5
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165
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June 22, 2021
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Error running VASP in offline mode
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4
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430
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May 28, 2021
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Insertion Worflow optimizefw_kwargs Issue
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11
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196
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May 28, 2021
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Ferroelectric job error
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4
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648
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May 18, 2021
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Error of ferroelectric workflow generation
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4
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376
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May 18, 2021
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