Atomate


Topic Replies Activity
About the Atomate category 2 November 11, 2019
VASP: forces not parsed in Drone when NSW=0 5 November 25, 2019
Ferroelectric job error 4 November 22, 2019
Running high through put structure optimization jobs using fireworks and atomate 2 November 20, 2019
how to maintain several different configs in atomate 2 October 7, 2019
custodian.custodian.ValidationError during launching calculations 9 September 23, 2019
Installing commit that isn't released yet 3 September 18, 2019
MagneticOrderingsWF get_wf() method leading to kwarg error 4 September 2, 2019
vasp_cmd array for NEB calculations? 2 August 22, 2019
Firs time installation: Errors while running "lpad reset" 8 August 22, 2019
Authentication failed for calculation on clusters 15 August 6, 2019
Error running VASP in offline mode 2 August 6, 2019
Polarization task in database doesn't play well with pymatgen's get_total_ionic_dipole 2 July 5, 2019
Elastic workflow output 3 July 2, 2019
submit workflow for a list of directories with generated inputs 2 July 2, 2019
CalcDB class, when loading from file, does not load SSL configuration (Identified fix) 3 June 24, 2019
custodian.custodian.ValidationError in Installing atomate 10 June 10, 2019
Can't authenticate to MongoDB with Atomate 0.8.9 4 June 4, 2019
Data query in MgO band structure tutorial 3 May 10, 2019
Extract Fireworks Workflow from Atomate to VASP files without actually adding it to the launchpad. 3 May 10, 2019
Ferroelectric workflow job gets fizzled after static calculation 4 April 25, 2019
workflow added but no vasp calculation is performed 4 April 10, 2019
ValueError in all_stored_data.update 7 March 25, 2019
Error while running Bandstructure Workflow 2 March 6, 2019
Walltime Error Before Walltime reached? 2 March 4, 2019
Error in running atomate in offline Mode? 4 February 8, 2019
atomate 0.7.8+ throws json error with structure optimization 5 December 14, 2018
Changing Default VASP Settings in Adsorption Workflows 3 December 14, 2018
Parsing more information from "calcs_reversed" to output in task 2 December 7, 2018
Improving Double Relaxation Run? 4 November 29, 2018