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About the Atomate category
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1
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474
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November 11, 2019
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Possible rework for object storage in addtional stores
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0
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21
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November 28, 2022
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Proper usage of "name" field
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4
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46
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November 28, 2022
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Backfill database with historical vasp runs?
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2
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64
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October 24, 2022
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Si bandstructure issues
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3
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126
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July 26, 2022
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Ferroelectric analyzier jor error
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4
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96
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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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73
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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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126
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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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97
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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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78
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May 19, 2022
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[atomate2] restart for long running HSE jobs
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0
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101
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May 18, 2022
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Failed to load vasprun.xml
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2
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205
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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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225
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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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122
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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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398
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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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109
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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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573
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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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430
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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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151
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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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155
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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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375
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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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288
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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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258
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November 11, 2021
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Breadcrumbs in computations
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1
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152
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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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183
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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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197
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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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157
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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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231
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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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208
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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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217
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August 27, 2021
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