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SSCHAcode
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python-sscha
The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).
GNU General Public License v3.0
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How to install and use MPI-parallel version of SSCHA?
#100
Bingtan-Li
closed
2 years ago
4
Diegom sobol
#94
diegomartinez2
closed
1 year ago
0
The calculation on a cluster may stuck if the connection fails
#92
mesonepigreco
closed
2 years ago
1
Do not print all the imaginary frequencies when found as the output becomes a mess
#91
mesonepigreco
closed
1 year ago
0
Set a maxtime for the relaxation
#90
mesonepigreco
opened
2 years ago
0
Added a lot of things in the documentation
#89
mesonepigreco
closed
2 years ago
0
Update README.md
#88
rafbianco
closed
2 years ago
0
Newbranch
#87
marcocherubini
closed
2 years ago
0
Small improvement
#86
marcocherubini
closed
2 years ago
0
Improve documentation
#85
mesonepigreco
closed
1 year ago
0
Symmetry reduction of the elements and avoid storage in memory of all elements in the 3rd and 4th order force constants
#84
mesonepigreco
opened
2 years ago
1
More efficient calculation of the third-order force constants: 1. Not passing so often between Python and Fortran (Dorde)
#83
mesonepigreco
opened
2 years ago
0
New sampling mechanisms (Sobol, Giustino)
#82
mesonepigreco
opened
2 years ago
12
Symmetries in the supercell with Q-space symmetrization
#81
mesonepigreco
opened
2 years ago
0
SPGLIB symmetrization fails when input from a namespace
#80
mesonepigreco
closed
2 years ago
0
error while interpolation of 2x2x2 SSCHA dyn_mat using a 4x4x4 harmonic dyn_mat
#79
mesonepigreco
opened
2 years ago
5
If asking for the queue fails, the full job is resubmitted
#78
mesonepigreco
closed
1 year ago
1
Project license
#77
utf
closed
2 years ago
2
Error in the new cluster with tar compression
#73
mesonepigreco
closed
2 years ago
2
Now the cluster automatic submission to export tar files
#72
mesonepigreco
closed
2 years ago
0
Error with the first configuration in the cluster
#71
mesonepigreco
closed
2 years ago
1
Cluster label / prefix with espresso
#70
mesonepigreco
closed
2 years ago
1
Cluster copy files
#69
mesonepigreco
closed
2 years ago
1
Add to new_cluster the new modification introduced inside the master
#64
mesonepigreco
closed
2 years ago
0
A new clusterinterface
#63
mesonepigreco
closed
2 years ago
0
Added a new way to compute the energy and forces using calculators wi…
#62
mesonepigreco
closed
2 years ago
0
New cluster interface
#61
mesonepigreco
closed
2 years ago
1
Fast w update
#60
mesonepigreco
closed
2 years ago
0
A much faster SSCHA code when minim_dyn = False
#59
mesonepigreco
closed
2 years ago
0
Fast wpols
#54
mesonepigreco
closed
2 years ago
0
4th order correction D4V breaks symmetry
#53
ionerrea
opened
2 years ago
2
Eigenvalues did not converge during minimization
#52
mesonepigreco
opened
3 years ago
2
Line minimization
#47
mesonepigreco
closed
2 years ago
0
New minimiziation procedure with the Wolf line minimization
#45
mesonepigreco
closed
3 years ago
1
Segmentation Fault in Hessian calculation
#41
mesonepigreco
opened
3 years ago
0
Fix the import error and updated the version to match the pip release
#36
mesonepigreco
closed
3 years ago
0
New branch. Some modifications like paralel, print eigenvalues
#35
jeanpaulnery
closed
3 years ago
0
Ff lanc norm
#34
mesonepigreco
closed
3 years ago
0
Added the parallelization and smart symmetrization
#33
mesonepigreco
closed
3 years ago
0
Put EasyFixModes update
#32
mesonepigreco
closed
3 years ago
0
Easy fix modes into Lanczos
#31
mesonepigreco
closed
3 years ago
0
Spectral tutorial
#30
rafbianco
closed
3 years ago
0
Easy fix modes
#29
mesonepigreco
closed
3 years ago
2
Do not save files of the ensemble with empty values
#28
mesonepigreco
closed
4 years ago
2
The save_bin of ensemble does not save all the info
#27
mesonepigreco
opened
4 years ago
0
Update the automatic test on the master inside EasyFixModes branch
#26
mesonepigreco
closed
4 years ago
0
Simplify the Lock mode in the python scripting input
#25
mesonepigreco
closed
4 years ago
1
MPI parallelization with calculator I/O error
#24
mesonepigreco
closed
2 years ago
1
Q points when symmetries are deactivated
#23
mesonepigreco
opened
4 years ago
2
Raise a warning/Exception if the ensemble is loaded with empty files
#22
mesonepigreco
closed
4 years ago
1
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