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Insert vasprun.xml with VaspToDb Task
|
|
2
|
450
|
August 6, 2020
|
|
Followed "running a workflow" tutorial, but fireworks are always "waiting"
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1
|
391
|
August 3, 2020
|
|
Vasp_input_set used in get_wf_elastic_constant
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3
|
464
|
July 17, 2020
|
|
Db.json: Authentication failed
|
|
4
|
730
|
July 10, 2020
|
|
custodian.custodian.ValidationError in Installing atomate
|
|
9
|
1232
|
June 10, 2019
|
|
ModuleNotFoundError: No module named 'atomate'
|
|
0
|
457
|
June 16, 2020
|
|
Problems of the setting for my_qadapter.yaml with torque
|
|
1
|
426
|
June 16, 2020
|
|
custodian.custodian.ValidationError during launching calculations
|
|
9
|
1346
|
June 15, 2020
|
|
Problem in deleting Fireworks
|
|
1
|
428
|
May 30, 2020
|
|
Questions about atomate installation
|
|
1
|
595
|
May 18, 2020
|
|
Best practice to put the output data(e.g. total energy) of VASP in the fw_spec
|
|
2
|
641
|
May 4, 2020
|
|
Extract dielectric tensor from local DB
|
|
2
|
788
|
April 9, 2020
|
|
Unable to update custom Incar parameters using config_dict!
|
|
1
|
729
|
April 8, 2020
|
|
Feeding atomate Fireworks with structures from the fw_spec
|
|
1
|
438
|
April 8, 2020
|
|
Pymongo Connection Error? Worker Config issue?
|
|
4
|
1392
|
March 29, 2020
|
|
Running high through put structure optimization jobs using fireworks and atomate
|
|
2
|
812
|
February 18, 2020
|
|
Unable to load 'default_magmoms.yaml'
|
|
2
|
592
|
February 14, 2020
|
|
Unable to connect to MongoDB via db.json
|
|
4
|
1652
|
January 22, 2020
|
|
VASP: forces not parsed in Drone when NSW=0
|
|
4
|
609
|
November 25, 2019
|
|
how to maintain several different configs in atomate
|
|
1
|
479
|
October 7, 2019
|
|
Installing commit that isn't released yet
|
|
2
|
434
|
September 18, 2019
|
|
MagneticOrderingsWF get_wf() method leading to kwarg error
|
|
3
|
602
|
September 2, 2019
|
|
vasp_cmd array for NEB calculations?
|
|
1
|
436
|
August 22, 2019
|
|
Firs time installation: Errors while running "lpad reset"
|
|
7
|
645
|
August 22, 2019
|
|
Polarization task in database doesn't play well with pymatgen's get_total_ionic_dipole
|
|
1
|
532
|
July 5, 2019
|
|
Elastic workflow output
|
|
2
|
765
|
July 2, 2019
|
|
submit workflow for a list of directories with generated inputs
|
|
1
|
407
|
July 2, 2019
|
|
CalcDB class, when loading from file, does not load SSL configuration (Identified fix)
|
|
2
|
418
|
June 24, 2019
|
|
Can't authenticate to MongoDB with Atomate 0.8.9
|
|
3
|
750
|
June 4, 2019
|
|
Data query in MgO band structure tutorial
|
|
2
|
573
|
May 10, 2019
|