|
About the Atomate category
|
|
2
|
116
|
November 11, 2019
|
|
Problems about running calculations with Slurm
|
|
3
|
47
|
August 6, 2020
|
|
Insert vasprun.xml with VaspToDb Task
|
|
3
|
39
|
August 6, 2020
|
|
Firework Fizzles, although VASP Run Completes
|
|
3
|
91
|
August 4, 2020
|
|
Followed "running a workflow" tutorial, but fireworks are always "waiting"
|
|
2
|
23
|
August 3, 2020
|
|
MagneticOrderingsWF gives RuntimeError with `scan=True`
|
|
10
|
152
|
July 22, 2020
|
|
Vasp_input_set used in get_wf_elastic_constant
|
|
4
|
31
|
July 17, 2020
|
|
Db.json: Authentication failed
|
|
5
|
103
|
July 10, 2020
|
|
custodian.custodian.ValidationError in Installing atomate
|
|
11
|
178
|
June 21, 2020
|
|
ModuleNotFoundError: No module named 'atomate'
|
|
1
|
50
|
June 16, 2020
|
|
Problems of the setting for my_qadapter.yaml with torque
|
|
2
|
47
|
June 16, 2020
|
|
custodian.custodian.ValidationError during launching calculations
|
|
10
|
238
|
June 15, 2020
|
|
MaxForceErrorHandler?
|
|
1
|
45
|
June 10, 2020
|
|
Errors in get_wf_bulk_modulus
|
|
1
|
54
|
June 4, 2020
|
|
Problem in deleting Fireworks
|
|
2
|
72
|
May 30, 2020
|
|
Questions about atomate installation
|
|
2
|
67
|
May 18, 2020
|
|
Best practice to put the output data(e.g. total energy) of VASP in the fw_spec
|
|
3
|
105
|
May 4, 2020
|
|
Slab relaxation and MongoDB output missing
|
|
3
|
110
|
April 23, 2020
|
|
Extract dielectric tensor from local DB
|
|
3
|
172
|
April 9, 2020
|
|
Unable to update custom Incar parameters using config_dict!
|
|
2
|
118
|
April 8, 2020
|
|
Feeding atomate Fireworks with structures from the fw_spec
|
|
2
|
78
|
April 8, 2020
|
|
Pymongo Connection Error? Worker Config issue?
|
|
5
|
189
|
March 29, 2020
|
|
Running high through put structure optimization jobs using fireworks and atomate
|
|
3
|
202
|
February 18, 2020
|
|
Unable to load 'default_magmoms.yaml'
|
|
3
|
132
|
February 14, 2020
|
|
Unable to connect to MongoDB via db.json
|
|
5
|
338
|
January 22, 2020
|
|
VASP: forces not parsed in Drone when NSW=0
|
|
5
|
143
|
November 25, 2019
|
|
Ferroelectric job error
|
|
4
|
159
|
November 22, 2019
|
|
how to maintain several different configs in atomate
|
|
2
|
122
|
October 7, 2019
|
|
Installing commit that isn't released yet
|
|
3
|
105
|
September 18, 2019
|
|
MagneticOrderingsWF get_wf() method leading to kwarg error
|
|
4
|
121
|
September 2, 2019
|
