|
About the Atomate category
|
|
1
|
820
|
November 11, 2019
|
|
BUG: atomate2 failed to compute the 3rd-order elastic tensor
|
|
0
|
10
|
June 15, 2025
|
|
Additional_stores Options
|
|
0
|
9
|
June 13, 2025
|
|
Set the different `path_type` when using RelaxBandStructureMaker
|
|
1
|
21
|
March 26, 2025
|
|
Update the VASP_CMD setting dynamically
|
|
2
|
104
|
January 6, 2025
|
|
ISMEAR setting in Elastic Constant work flow
|
|
0
|
23
|
November 4, 2024
|
|
Use the atomate2 elastic workflow to reproduce the Elastic Constants given on next-gen.materialsproject.org
|
|
1
|
55
|
November 3, 2024
|
|
How to modify the custom the name and display it in mongodb
|
|
2
|
37
|
September 7, 2024
|
|
Add finished VASP calculation to database
|
|
3
|
95
|
September 5, 2024
|
|
Handling Magnetic Moments in Phonon Calculations Workflow
|
|
1
|
164
|
June 27, 2024
|
|
TypeError: VaspInput.write_input() got an unexpected keyword argument 'potcar_spec'
|
|
1
|
142
|
June 23, 2024
|
|
Using atomate and atomate2 in the Same Virtual Environment
|
|
4
|
140
|
June 20, 2024
|
|
Error when run with the example Using atomate2 with FireWorks
|
|
0
|
147
|
May 8, 2024
|
|
Si bandstructure issues
|
|
4
|
1903
|
March 27, 2024
|
|
Can we make workflow and data retrive procedure job run seperately
|
|
2
|
173
|
March 15, 2024
|
|
AttributeError: 'Poscar' object has no attribute 'get_string'
|
|
2
|
257
|
February 22, 2024
|
|
Not able to parse a calculation because vasprun.xml is not well formed
|
|
4
|
286
|
February 20, 2024
|
|
Vasp jobs error when using atomate2 and fireworks
|
|
1
|
214
|
February 5, 2024
|
|
Modify Kpoints in all FW of workflow
|
|
1
|
168
|
February 2, 2024
|
|
Tribchem: "Fixing" some issues in atomate
|
|
0
|
148
|
January 31, 2024
|
|
Error: ATOMATE2 to MongoDB connection
|
|
7
|
777
|
January 9, 2024
|
|
Atomate installation - Run a test workflow error
|
|
3
|
491
|
November 15, 2023
|
|
General question on mock VASP
|
|
1
|
325
|
November 14, 2023
|
|
MongoDB/launchpad accessible on login nodes but not compute nodes of HPC
|
|
3
|
254
|
October 27, 2023
|
|
Atomate2 pymongo.errors.OperationFailure
|
|
2
|
277
|
October 16, 2023
|
|
Compatibility of pymatgen.analysis.defects with atomate2
|
|
0
|
290
|
August 23, 2023
|
|
Document size to large for MongoDB
|
|
1
|
402
|
August 9, 2023
|
|
VasprunXMLValidator error in the middle of a workflow
|
|
9
|
805
|
July 28, 2023
|
|
MaxForceErrorHandler: Custodian version control issue
|
|
3
|
347
|
July 27, 2023
|
|
Specifying multiple pre_rocket lines in my_qadaptor.yaml
|
|
3
|
323
|
June 12, 2023
|