siesta-project aiida_siesta_plugin issues

siesta-project / aiida_siesta_plugin

Source code for the AiiDA-Siesta package (plugin and workflows). See wiki

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issues

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How could I define or invoke a workflow using my own structure

#128 zc994646659 closed 1 month ago
2
about the example_bandgap.py

#127 zc994646659 closed 1 month ago
12
Ion files produced by aiida_siesta incompatible with SIESTA when using CDF.save true

#126 ahkole opened 12 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 2 years ago
0
Flag to control MD.TypeOfRun when using LUA

#122 ahkole closed 2 years ago
5
Master

#121 bosonie closed 2 years ago
0
Aiida 2.0 compatibility

#120 bosonie closed 2 years 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 3 years ago
0
New neb

#114 bosonie closed 2 years ago
5
Optical

#113 bosonie closed 3 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 2 years 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 4 years ago
0
SiestaBaseWorkChain, handle "too many nodes" error

#86 pfebrer opened 4 years ago
3
Master

#85 bosonie closed 4 years ago
0
Why SiestaBaseWorkchain doesn't shift bands to the fermi level?

#84 pfebrer opened 4 years ago
1
Fixed bugs of `SequentialConverger`.

#83 bosonie closed 4 years ago
7
Bugs in `SequentialConverger`

#82 bosonie closed 4 years ago
1
Rel1.1.1

#81 bosonie closed 4 years ago
1
Fix bands path

#80 bosonie closed 4 years ago
3
SiestaCalculation bandskpoints input does not accept KpointsData with cartesian=False

#79 pfebrer closed 4 years ago
11