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logsdail
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carmm
Scripts for creation, manipulation and analysis of geometric and electronic structure of molecular models
GNU General Public License v3.0
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Improved clarity and introduced a CalculationHelper for restarts
#128
ikowalec
closed
11 months ago
11
Calculation restart hotfix
#127
ikowalec
closed
11 months ago
1
JW test push
#126
JackWarren23
opened
1 year ago
1
GCN.py
#125
lucahowles
opened
1 year ago
4
React parallel
#124
ikowalec
closed
1 year ago
7
Added a new functionality for creating a geometry for mixed oxide fro…
#123
AkashHiregange
closed
4 months ago
2
Assertion for surface-adsorbate distance in bond_length_scan
#122
ikowalec
closed
1 year ago
5
Update planes.py
#121
GaryLZW
closed
1 year ago
3
Chemshell assign
#120
OscarvanVuren
closed
1 year ago
6
Chemshell assign
#119
OscarvanVuren
closed
1 year ago
1
Update main.yml
#118
logsdail
closed
1 year ago
1
Update main.yml
#117
logsdail
closed
1 year ago
1
Revert "Calculating difference between mulliken charges"
#116
logsdail
closed
1 year ago
2
A new function for converting reciprocal space sampling density to k-grid
#115
GaryLZW
closed
1 year ago
15
traj_to_gif updates
#114
robinsonmt1
closed
7 months ago
2
Update analyse_mulliken_difference.py
#113
kush2803
opened
1 year ago
1
files for mulliken_difference test
#112
kush2803
opened
1 year ago
2
files for mulliken difference file
#111
kush2803
opened
1 year ago
1
Calculating difference between mulliken charges
#110
kush2803
closed
1 year ago
1
Fix sloppy variable definition in rotatebox GUI
#109
GabrielBram
opened
1 year ago
1
Update react.py gpatom dry run
#108
ikowalec
closed
1 year ago
1
Improve build.test.neb.bond_length_scan.dissociation code coverage
#107
ikowalec
closed
1 year ago
1
Added more indices tests
#106
ikowalec
closed
1 year ago
1
Sphinx documentation
#105
ikowalec
closed
6 months ago
3
Ikowalec docs
#104
ikowalec
closed
1 year ago
0
Fix RotationBox Bug
#103
GabrielBram
closed
1 year ago
0
Create Jmol_isosurface.txt
#102
logsdail
closed
1 year ago
0
Update aims_calculator.py
#101
GaryLZW
closed
1 year ago
1
Added docstrings and traj_to_gif
#100
robinsonmt1
closed
1 year ago
3
Added some top level documentation for cutout.py
#99
OscarvanVuren
closed
1 year ago
1
Document RotationBox
#98
GabrielBram
closed
1 year ago
1
Update README.md
#97
logsdail
closed
1 year ago
0
Update README.md
#96
logsdail
closed
1 year ago
0
Update aims_calculator.py
#95
logsdail
closed
7 months ago
1
Added a cutoff radius multiplier to neighbour functions
#94
robinsonmt1
closed
1 year ago
1
Allowing get_aims_calculator to use K Grid Density
#93
OscarvanVuren
closed
1 year ago
7
Rotate and Place GUI
#92
GabrielBram
closed
1 year ago
1
Lone pair adsorbate rotation
#91
GabrielBram
closed
1 year ago
2
GAWPP - Generalised Adsorption Workflow Placeholder Project (Name pending)
#90
GabrielBram
opened
1 year ago
0
Accepting Multiple "Output" Options in React.py
#89
GabrielBram
opened
1 year ago
2
Ob rdf
#88
owainbeynon
closed
1 year ago
0
Automated Calculation Submission Protocol
#87
GabrielBram
opened
1 year ago
1
interlayer distance in slab with high index surface
#86
larakabalan
opened
1 year ago
3
run.workflows.react - GPATOM restart fix
#85
ikowalec
closed
1 year ago
1
Colormaps
#84
JackWarren23
closed
2 years ago
2
Colormaps
#83
JackWarren23
closed
2 years ago
0
Colormaps
#82
JackWarren23
closed
2 years ago
3
Harry branch
#81
hthomas0
closed
2 years ago
1
aims_path ARCCA Amazon Web Services support
#80
ikowalec
closed
2 years ago
1
React aims HAWK-AMD
#79
GabrielBram
closed
2 years ago
3
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