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About the Atomate category
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1
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880
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November 11, 2019
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Support for Quantum Espresso and other MLIP supported opensource periodic code.
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1
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67
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April 9, 2026
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ExchangeWF / Heisenberg exchange workflow in atomate2 — is a port planned?
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1
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70
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March 5, 2026
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Writing output files in the run directory?
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0
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41
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February 24, 2026
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How to fix atoms when running ForceFieldRelaxMaker
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2
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106
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December 10, 2025
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Passing INCAR settings for elastic relaxation
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3
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97
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October 20, 2025
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Load a pre-trained models locally in atomate2?
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2
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141
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September 2, 2025
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How to use M3GNet instead of CHGNet in Atomate2 PhononMaker?
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5
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147
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August 31, 2025
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BUG: atomate2 failed to compute the 3rd-order elastic tensor
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0
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63
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June 15, 2025
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Additional_stores Options
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0
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56
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June 13, 2025
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Set the different `path_type` when using RelaxBandStructureMaker
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1
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81
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March 26, 2025
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Update the VASP_CMD setting dynamically
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2
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187
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January 6, 2025
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ISMEAR setting in Elastic Constant work flow
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0
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65
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November 4, 2024
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Use the atomate2 elastic workflow to reproduce the Elastic Constants given on next-gen.materialsproject.org
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1
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142
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November 3, 2024
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How to modify the custom the name and display it in mongodb
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2
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85
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September 7, 2024
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Add finished VASP calculation to database
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3
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196
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September 5, 2024
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Handling Magnetic Moments in Phonon Calculations Workflow
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1
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282
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June 27, 2024
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TypeError: VaspInput.write_input() got an unexpected keyword argument 'potcar_spec'
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1
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180
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June 23, 2024
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Using atomate and atomate2 in the Same Virtual Environment
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4
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232
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June 20, 2024
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Error when run with the example Using atomate2 with FireWorks
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0
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195
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May 8, 2024
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Si bandstructure issues
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4
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2391
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March 27, 2024
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Can we make workflow and data retrive procedure job run seperately
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2
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228
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March 15, 2024
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AttributeError: 'Poscar' object has no attribute 'get_string'
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2
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309
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February 22, 2024
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Not able to parse a calculation because vasprun.xml is not well formed
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4
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494
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February 20, 2024
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Vasp jobs error when using atomate2 and fireworks
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1
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269
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February 5, 2024
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Modify Kpoints in all FW of workflow
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1
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224
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February 2, 2024
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Tribchem: "Fixing" some issues in atomate
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0
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171
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January 31, 2024
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Error: ATOMATE2 to MongoDB connection
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7
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928
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January 9, 2024
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Atomate installation - Run a test workflow error
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3
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578
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November 15, 2023
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General question on mock VASP
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1
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389
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November 14, 2023
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