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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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Local cluster (2FA bypass)
#337
mesonepigreco
closed
3 months ago
0
AiiDAEnsemble: add missing `self.init()`
#335
bastonero
closed
4 months ago
2
AiiDAEnsemble: missing the new `self.init()` after the calculation of the ensemble
#334
bastonero
closed
4 months ago
0
Cluster module with active_shell does not work when the cluster displays a banner
#197
mesonepigreco
opened
6 months ago
1
Error when executing in parallel and getting an imagiary frequency
#196
mesonepigreco
opened
6 months ago
0
Fixed the issue #193.
#195
mesonepigreco
opened
6 months ago
0
force_calculated not correctly updated when compute_ensemble is called
#193
mesonepigreco
opened
7 months ago
2
Bump SSSP version to 1.3 in tests
#191
bastonero
closed
7 months ago
0
Update python-testsuite.yml
#190
mesonepigreco
closed
7 months ago
1
Diego thermodynamic fix
#189
diegomartinez2
closed
7 months ago
8
Patch 1.4.1
#188
mesonepigreco
closed
7 months ago
0
Error compilation on HPC cluster
#183
DromaninCM
closed
7 months ago
4
Error PyCall while installing with micromamba
#178
ccigna
opened
9 months ago
1
ASR in 1D materials
#174
mesonepigreco
opened
10 months ago
0
Error during Symmetrization with custom gradient.
#173
JonathanSchmidt1
opened
10 months ago
2
Error in using the new 1.4 version without JULIA
#171
mesonepigreco
closed
10 months ago
6
Test for the vc-relax
#168
mesonepigreco
closed
10 months ago
1
wrong units in Phonons.load_phonopy()
#167
kw600
opened
10 months ago
2
Added an error if no stress tensor is found
#166
mesonepigreco
closed
10 months ago
2
vasp-phonopy-sscha problems
#164
caolz
opened
11 months ago
11
Need an example SSCHA run with VASP
#161
chenyubi14
opened
11 months ago
11
Added MTP support in Ensemble.py and Relax.py
#159
Kurufinve
closed
9 months ago
4
Fix: props not computed are not poped (AiiDA)
#158
bastonero
closed
10 months ago
0
Issues encountered with manually submitting works
#152
woyolo990422
closed
10 months ago
4
The generated structural atoms are too closed
#151
woyolo990422
closed
1 year ago
2
Add a new explanation for the VC Relax
#150
mesonepigreco
closed
10 months ago
1
A more explicit explanation of the variable cell relaxation output
#149
mesonepigreco
closed
10 months ago
1
`Examples`: add a sscha-aiida example
#148
bastonero
closed
10 months ago
0
Merge on a noncomputed ensemble
#147
gjoalland13
closed
10 months ago
1
Add an input validation for the cluster
#145
mesonepigreco
opened
1 year ago
0
Rename README.md to README.rst
#144
mesonepigreco
closed
1 year ago
0
Print the error message if a vc relax is selected but no pressure files are loaded
#142
mesonepigreco
closed
10 months ago
0
Comply with `PEP 8` and `PEP 621` standards
#138
bastonero
opened
1 year ago
21
A clearer error message when the cluster fails
#137
mesonepigreco
opened
1 year ago
0
Fourier gradient
#136
mesonepigreco
closed
11 months ago
0
Add an early interface with the AiiDA infrastructure
#134
bastonero
closed
1 year ago
0
Add the `.gitignore` file
#133
bastonero
closed
1 year ago
0
Ensemble.save() does not save forces, energies and stresses
#126
DjordjeDangic
closed
1 year ago
4
Update Tutorial_PbTe.ipynb
#125
diegomartinez2
closed
1 year ago
0
problem about Symmetrize
#122
woyolo990422
closed
1 year ago
1
"RuntimeWarning: invalid value encountered in sqrt" in Ensemble.py:1670
#121
diegomartinez2
closed
1 year ago
1
add Slurm QOS parameter support
#120
eliheady
closed
1 year ago
2
Error running SSCHA with symmetries
#119
FlemkMeserath
closed
1 year ago
12
Timer
#118
mesonepigreco
closed
1 year ago
0
Add a more advanced timing system that keeps tracks of nested functions and produce a good report
#117
mesonepigreco
closed
1 year ago
0
sscha.Utilities.save_binary throws TypeError: cannot pickle '_thread.lock' object when trying to save sscha.Relax.SSCHA object into file
#114
Kurufinve
opened
1 year ago
0
Avoid GenerateSupercellDyn in any function of python-sscha
#113
mesonepigreco
closed
1 year ago
3
Imaginary part error (bug in CellConstructor?)
#112
bkchang
closed
1 year ago
2
Fast parallelization of gradient calculation
#111
flibbi
closed
1 year ago
0
Restoring the sscha.Relax.SSCHA object from the saved data
#105
Kurufinve
opened
2 years ago
2
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