mikibonacci aiidalab-qe-vibroscopy issues

mikibonacci / aiidalab-qe-vibroscopy

MIT License

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issues

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separation of polarized and depolarized for powder raman

#103 AndresOrtegaGuerrero opened 3 days ago
0
fixing bugs in the vibroworkchain

#101 mikibonacci closed 1 week ago
0
Bugs in the vibroworkchain

#100 mikibonacci closed 1 week ago
0
including weas_widget for modes animation

#99 AndresOrtegaGuerrero closed 3 days ago
0
Separated thread for supercell estimation

#98 mikibonacci opened 3 weeks ago
0
This fixes

#97 mikibonacci closed 3 weeks ago
0
PDOS anomaly

#96 mikibonacci opened 3 weeks ago
2
Number of supercell is done only on request and for <= 30 sites.

#95 mikibonacci closed 3 weeks ago
0
Number of supercells estimation may freeze the app for large systems.

#94 mikibonacci closed 3 weeks ago
1
For INS in low dimensional systems, parsing the band path from the WorkChain inputs

#93 mikibonacci closed 4 weeks ago
1
Lazy loading

#92 mikibonacci opened 1 month ago
1
Adding Pre-commit and Ruff

#91 AndresOrtegaGuerrero closed 1 month ago
0
User install is suggested in the README

#90 mikibonacci closed 1 month ago
0
Adding then supercell estimator in the Settings Panel.

#88 mikibonacci closed 1 month ago
1
Bands, Pdos, Thermo are now downloadable

#87 mikibonacci closed 1 month ago
0
Different resources for Phonon/DielectricWorkChain

#86 mikibonacci closed 1 month ago
0
Adding Symprec Widget

#85 AndresOrtegaGuerrero closed 1 month ago
0
Dielectric Results (Tab)

#84 AndresOrtegaGuerrero closed 1 month ago
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setting supercell values from previous calculation

#83 AndresOrtegaGuerrero closed 1 month ago
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reducing the mesh in thermodynamic workchain

#82 AndresOrtegaGuerrero closed 1 month ago
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fixing bug dielectric workchain for 1D/2D systems

#81 AndresOrtegaGuerrero closed 2 months ago
0
AiiDA Vibroscopy should be install as --user

#80 AndresOrtegaGuerrero closed 1 month ago
2
Separate resources for the QE app

#79 AndresOrtegaGuerrero opened 3 months ago
0
Supercell size is not loaded

#78 AndresOrtegaGuerrero closed 1 month ago
0
Moving all the app modules into the "app" folder.

#77 mikibonacci closed 4 months ago
0
Update vibroworkchain.py by lowering the mesh

#76 mikibonacci closed 4 months ago
0
Automatic installation codes

#75 mikibonacci closed 3 months ago
1
Walltime fix

#74 AndresOrtegaGuerrero closed 4 months ago
0
Walltime fix

#73 AndresOrtegaGuerrero closed 4 months ago
1
Make release working with the qe-app last release + other improvements

#72 mikibonacci closed 1 month ago
0
Adding Walltime specification

#71 AndresOrtegaGuerrero closed 4 months ago
2
adding broadening widget control

#70 AndresOrtegaGuerrero closed 4 months ago
0
INS fails with 1D system

#69 AndresOrtegaGuerrero closed 1 month ago
1
symmetry tolerance 1e-3 for 1D

#68 AndresOrtegaGuerrero closed 4 months ago
0
reducing mesh for pdos and thermo for cheaper simulations

#67 mikibonacci closed 4 months ago
2
issue in installing phonopy via cmd

#66 mikibonacci closed 2 months ago
1
Add also cm-1 to the units allowed in INS. also, allow change of units in phonon bands

#65 mikibonacci closed 1 month ago
0
The downloaded data should be not only phonopy but also the plotted quantities.

#64 mikibonacci closed 1 month ago
0
nice to have Features requested by user from exp

#63 mikibonacci opened 5 months ago
0
Inelastic neutron scattering (INS) panel in results

#62 mikibonacci closed 4 months ago
4
Overrides is not updated

#61 AndresOrtegaGuerrero closed 4 months ago
7
Fix Tab Titles for IR/Raman

#60 AndresOrtegaGuerrero closed 5 months ago
0
If no modes and extra tab without title is created

#59 AndresOrtegaGuerrero closed 5 months ago
0
Fix Results visualization

#58 AndresOrtegaGuerrero closed 5 months ago
0
'PhononBandPdosPlotly' object has no attribute '_create_combined_plot'

#57 superstar54 closed 5 months ago
0
find `phonopy` path automatically

#56 superstar54 closed 5 months ago
0
add `update_input` to `workchain_and_builder`

#55 superstar54 closed 5 months ago
0
No module named 'widget_bandsplot'

#54 superstar54 closed 5 months ago
2
removing unused Class, updating resources

#53 AndresOrtegaGuerrero closed 6 months ago
3
Installation problem

#52 AndresOrtegaGuerrero closed 2 months ago
1