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siesta-project
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aiida_siesta_plugin
Source code for the AiiDA-Siesta package (plugin and workflows). See wiki
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Tutorial1
#78
bosonie
closed
4 years ago
0
Minor issues with setup.json pointed out by AiiDA registry
#77
ltalirz
closed
4 years ago
3
Iterator params help
#76
pfebrer
closed
4 years ago
6
Master
#75
bosonie
closed
4 years ago
0
Rel 1.1.0
#74
bosonie
closed
4 years ago
0
Adding LUAData and Ghost
#73
arsalan-akhtar
closed
3 years ago
2
Siesta cal protocol
#72
bosonie
closed
4 years ago
0
Wrote documentation for the SiestaSequentialConverger
#71
bosonie
closed
4 years ago
0
Prepare ground releases
#70
bosonie
closed
4 years ago
0
Change atomic tools
#69
bosonie
closed
4 years ago
0
Increased mesh-cutoff of Li and Mg, changed documentation accordingly.
#68
bosonie
closed
4 years ago
0
Few changes to the documentation.
#67
bosonie
closed
4 years ago
0
Protocols review
#66
bosonie
closed
4 years ago
0
Iter tests
#65
bosonie
closed
4 years ago
0
Fix requirement of exposed ports.
#64
bosonie
closed
4 years ago
3
Using BaseIterator for the EOS workflow
#63
pfebrer
closed
4 years ago
15
Unpin py3.7
#62
bosonie
closed
4 years ago
0
Updated docs for BaseIterator._params_lookup
#61
pfebrer
closed
4 years ago
3
Iterator reorganization
#60
bosonie
closed
4 years ago
12
Simply made BaseConverger subclass of InputIterator.
#59
bosonie
closed
4 years ago
0
Tests
#58
bosonie
closed
4 years ago
0
Protocol psml to psf
#57
bosonie
closed
4 years ago
0
Documentation for SiestaIterator and SiestaConverger. Also added entr…
#56
bosonie
closed
4 years ago
3
Test work chains
#55
bosonie
closed
4 years ago
0
Changes in the tkdict module.
#54
bosonie
closed
4 years ago
5
Docs improvement
#53
bosonie
closed
4 years ago
0
Protocol dev
#52
bosonie
closed
4 years ago
0
Support for sisl types
#51
pfebrer
opened
4 years ago
1
Convergence workflows
#50
pfebrer
closed
4 years ago
31
Band gap work chain
#49
bosonie
closed
4 years ago
0
Fix data
#48
bosonie
closed
4 years ago
0
FDFDict always return True when checking if a string belongs to it
#47
bosonie
closed
4 years ago
9
Error handling dev
#46
bosonie
closed
4 years ago
0
Little revamping of siesta parser, fixes also a corner case bug.
#45
bosonie
closed
4 years ago
0
Improvements and bug fixing of STM workchain.
#44
bosonie
closed
4 years ago
0
Problems connected to the PseudoDojo preudopotatntials
#43
bosonie
opened
4 years ago
0
Drop py2and hooks
#42
bosonie
closed
4 years ago
0
Stm dev
#41
bosonie
closed
4 years ago
0
Eq of state dev
#40
bosonie
closed
4 years ago
0
Metadata small fix
#39
bosonie
closed
4 years ago
0
Ag pytest
#38
bosonie
closed
4 years ago
0
Remove obsolete files. Input specs. Parser exceptions
#37
bosonie
closed
4 years ago
0
release 1.0.1
#36
bosonie
closed
4 years ago
0
Fixed bugs in SiestaBaseWorkChain and added one explicative example
#35
bosonie
closed
4 years ago
0
Resolved inconsistency between spec.inp and fixed filepath
#34
bosonie
closed
4 years ago
0
Unitests
#33
bosonie
closed
4 years ago
1
Consider switching to gitflow model (develop branch)?
#32
ltalirz
closed
4 years ago
5
Bands parsing in non-collinear spin cases
#31
bosonie
opened
5 years ago
2
Bands doc
#30
bosonie
closed
5 years ago
7
Improve "bandskpoints" sections of documentation
#29
bosonie
closed
5 years ago
1
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