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About the Atomate category
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1
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437
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November 11, 2019
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Si bandstructure issues
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3
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33
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July 26, 2022
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Ferroelectric analyzier jor error
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4
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52
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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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37
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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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65
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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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44
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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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52
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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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62
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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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103
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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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167
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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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86
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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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345
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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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71
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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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386
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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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302
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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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121
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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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129
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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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280
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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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246
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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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224
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November 11, 2021
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Breadcrumbs in computations
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1
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116
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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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156
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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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176
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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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124
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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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174
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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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180
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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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171
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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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225
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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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132
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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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145
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June 25, 2021
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