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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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Ion files produced by aiida_siesta incompatible with SIESTA when using CDF.save true
#126
ahkole
opened
7 months ago
3
Unnecessary command in documentation?
#125
pfebrer
opened
1 year ago
1
Grid and matrices output
#124
pfebrer
opened
1 year ago
16
Change version
#123
bosonie
closed
1 year ago
0
Flag to control MD.TypeOfRun when using LUA
#122
ahkole
closed
1 year ago
5
Master
#121
bosonie
closed
1 year ago
0
Aiida 2.0 compatibility
#120
bosonie
closed
1 year ago
1
Optimizer
#119
bosonie
closed
2 years ago
0
Master
#118
bosonie
closed
2 years ago
0
Rel1.3.0
#117
bosonie
closed
2 years ago
1
Wrong units of stress tensor
#116
bosonie
opened
2 years ago
1
Use the call to all exposed inputs
#115
bosonie
closed
2 years ago
0
New neb
#114
bosonie
closed
2 years ago
5
Optical
#113
bosonie
closed
2 years ago
3
Update develop from master
#112
bosonie
closed
3 years ago
0
Release1.2.0
#111
bosonie
closed
3 years ago
5
Revert pseudo
#110
bosonie
closed
3 years ago
0
Enabled use of streams for the definition of IonData
#109
bosonie
closed
3 years ago
0
Improve pre comm
#108
bosonie
closed
3 years ago
0
Introduce aiida pseudo
#107
bosonie
closed
3 years ago
0
Move files
#106
bosonie
closed
3 years ago
0
Testci
#105
bosonie
closed
3 years ago
0
Refactoring
#104
bosonie
closed
3 years ago
0
Lua input namespace
#103
albgar
closed
3 years ago
1
Add parsing of basis enthalpy from BASIS_ENTHALPY file
#102
bosonie
closed
3 years ago
0
Dependencies: temporarily limit upper version of `sqlalchemy`
#101
bosonie
closed
3 years ago
0
Ion in input
#100
bosonie
closed
3 years ago
6
PDOS xml file compatibility issues
#99
albgar
opened
3 years ago
0
Some edits in siesta.rst
#98
bosonie
closed
3 years ago
0
Floating dev
#97
bosonie
closed
3 years ago
4
IonData and pao basis management
#96
bosonie
closed
3 years ago
0
LUA Merge
#95
arsalan-akhtar
closed
3 years ago
2
LUA added
#94
arsalan-akhtar
closed
3 years ago
0
LUA added
#93
arsalan-akhtar
closed
3 years ago
0
LUA added
#92
arsalan-akhtar
closed
3 years ago
0
LUA Doc added
#91
arsalan-akhtar
closed
3 years ago
0
`Group` plugins use incorrect namespace
#90
sphuber
closed
1 year ago
2
Fixed links pointing to the repository.
#89
bosonie
closed
3 years ago
0
Fix the atom heuristic selection of basis sizes.
#88
bosonie
closed
3 years ago
0
EoS workchain fails if structure has multiple site's names with the same symbol.
#87
bosonie
opened
3 years ago
0
SiestaBaseWorkChain, handle "too many nodes" error
#86
pfebrer
opened
3 years ago
3
Master
#85
bosonie
closed
3 years ago
0
Why SiestaBaseWorkchain doesn't shift bands to the fermi level?
#84
pfebrer
opened
3 years ago
1
Fixed bugs of `SequentialConverger`.
#83
bosonie
closed
3 years ago
7
Bugs in `SequentialConverger`
#82
bosonie
closed
3 years ago
1
Rel1.1.1
#81
bosonie
closed
3 years ago
1
Fix bands path
#80
bosonie
closed
3 years ago
3
SiestaCalculation bandskpoints input does not accept KpointsData with cartesian=False
#79
pfebrer
closed
3 years ago
11
Tutorial1
#78
bosonie
closed
3 years ago
0
Minor issues with setup.json pointed out by AiiDA registry
#77
ltalirz
closed
3 years ago
3
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