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mikibonacci
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aiidalab-qe-vibroscopy
MIT License
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VibroWorkChain run_phonopy logic modifications
#51
AndresOrtegaGuerrero
closed
7 months ago
0
Improve logic in WorkChain
#50
AndresOrtegaGuerrero
closed
7 months ago
1
Adding tabs for each property section of phonons.
#49
mikibonacci
closed
8 months ago
3
Animation of Phonons at Gamma
#48
AndresOrtegaGuerrero
closed
2 months ago
0
Phonon Pdos projections
#47
AndresOrtegaGuerrero
opened
8 months ago
2
Improvements on code readability (1): docstrings
#46
mikibonacci
opened
9 months ago
0
add filter for too low intensity modes.
#45
mikibonacci
closed
9 months ago
0
Improvements on results (7): display of dielectric quantities
#44
mikibonacci
closed
2 months ago
0
Discussion with Lorenzo
#43
mikibonacci
closed
1 month ago
0
Improve/logic
#42
mikibonacci
closed
8 months ago
0
Improvements on results (6): bands and dos widget
#41
mikibonacci
closed
8 months ago
0
Improvements on results (5): additional features for Neutron scattering
#40
mikibonacci
opened
9 months ago
0
Improvements on results (4): adding more quantities to plot
#39
mikibonacci
opened
9 months ago
0
Improvement on results (3): Raman and IR spectra parameters and polar plots
#38
mikibonacci
opened
9 months ago
0
Improvements on result (2): having a separated app for INS?
#37
mikibonacci
closed
2 months ago
1
Improvements on results (1): Phonopy versus Euphonic for phonon processing
#36
mikibonacci
closed
8 months ago
2
Improvements on workchain (1): changing the logic
#35
mikibonacci
closed
8 months ago
0
Improvements on settings (2): supercell hints and estimation of the number of supercells to be computed
#34
mikibonacci
closed
1 month ago
0
Improvements on the settings (1): choice of the properties
#33
mikibonacci
closed
8 months ago
0
Accuracy_4 not present bug
#32
AndresOrtegaGuerrero
closed
9 months ago
0
updating reset settings method
#31
AndresOrtegaGuerrero
closed
10 months ago
0
Revert "fix bug for calc_options dropdown being a str (#29)"
#30
AndresOrtegaGuerrero
closed
10 months ago
0
fix bug for calc_options dropdown being a str
#29
AndresOrtegaGuerrero
closed
10 months ago
2
Daemon workers should be check and increased if structure is big
#28
AndresOrtegaGuerrero
closed
10 months ago
1
Refactor Settings Panel
#27
AndresOrtegaGuerrero
closed
11 months ago
1
Refactoring to use pyproject.toml
#26
AndresOrtegaGuerrero
closed
11 months ago
2
Refactor Settings panel
#25
AndresOrtegaGuerrero
closed
11 months ago
1
Feature/phonopy install
#24
mikibonacci
closed
11 months ago
0
Settings Summary
#23
AndresOrtegaGuerrero
closed
2 months ago
1
Display which workchain property is run
#22
AndresOrtegaGuerrero
closed
2 months ago
4
Some minor modifications
#21
mikibonacci
closed
11 months ago
0
Support 1D and 2D Band phonon dispersion
#20
AndresOrtegaGuerrero
closed
8 months ago
1
Fix ir outputs
#19
mikibonacci
closed
11 months ago
0
if polar is selected the IRamanWorkChain should take that into account to run the average workchain
#18
mikibonacci
closed
9 months ago
5
expose vibroscopy nodes to output widgets
#17
mikibonacci
closed
11 months ago
0
setting the cell 1x1x1 if raman/ir is selected.
#16
mikibonacci
closed
11 months ago
2
Output widgets only working for Raman
#15
mikibonacci
closed
11 months ago
2
Serial Run and 1D, 2D perioidicity
#14
AndresOrtegaGuerrero
closed
11 months ago
0
adding animations of the raman active modes
#13
AndresOrtegaGuerrero
closed
11 months ago
2
adding raman plot widget
#12
AndresOrtegaGuerrero
closed
11 months ago
1
Add a warning for npools >1, not supported with electric fields in QE.
#11
mikibonacci
closed
1 month ago
0
adding an html table to results to display active modes
#10
AndresOrtegaGuerrero
closed
11 months ago
1
setup phonopy and phonopy@localhost
#9
AndresOrtegaGuerrero
closed
12 months ago
1
new dependencies
#8
AndresOrtegaGuerrero
closed
12 months ago
1
handling extra plugins
#7
AndresOrtegaGuerrero
closed
12 months ago
1
the plugin should display the phonopy code
#6
AndresOrtegaGuerrero
closed
12 months ago
5
Allowing multiple properties in the same run
#5
mikibonacci
closed
9 months ago
2
select live the frequency and temperature for raman and IR spectra plots
#4
mikibonacci
closed
11 months ago
4
Seems not to update the "spectroscopy" button if reset.
#3
mikibonacci
closed
11 months ago
0
Input functionalities
#2
mikibonacci
closed
9 months ago
0
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