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Make a lammps data file including: Atoms position, bonds, angles, dihedrals
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0
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424
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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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810
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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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518
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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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432
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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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626
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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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377
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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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338
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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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567
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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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931
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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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576
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May 28, 2021
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Ferroelectric job error
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4
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1180
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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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836
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May 18, 2021
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Bug: Import statements from Pymatgen are outdated w/ newest version
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6
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651
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April 30, 2021
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Documentation Problems
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1
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455
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April 30, 2021
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Properly setting ncores for batch VASP runs
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4
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697
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March 25, 2021
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General Mongodb management question
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2
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471
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March 20, 2021
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Automating convergence testing
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3
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658
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March 20, 2021
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Plotting Raman Tensor workflow results
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0
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302
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March 15, 2021
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Missing Documentation on
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0
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342
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March 11, 2021
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Check the forces after DFPTFW
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0
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309
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February 16, 2021
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Customize KPOINTs without using user_kpoints_settings (dict)
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3
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989
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February 3, 2021
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Error running wf_raman_spectra due to modifying incar
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10
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706
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January 15, 2021
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Authentication failed for calculation on clusters
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15
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3136
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January 6, 2021
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Best practices for completing a workflow
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1
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536
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December 17, 2020
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My Simple custom validator similar to VaspFilesValidator is not working!
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0
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404
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December 7, 2020
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How to modify parameters before rerun fws?
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0
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450
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November 25, 2020
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Band structure workflow
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2
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618
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November 13, 2020
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MagneticOrderingsWF gives RuntimeError with `scan=True`
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11
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1036
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November 11, 2020
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Creating new workflow with vdw
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5
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1024
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October 23, 2020
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My Validator that checks existence of a file was unable to get recognized by atomate!
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0
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405
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October 22, 2020
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