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fabfi969
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TFYA99-CDIO
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Add Sphinx update to hopefully fix viewcode troubles on git pages
#106
pauka833
opened
11 hours ago
0
Fixed bug that caused data to not save.
#105
joakimberggrenliu
opened
14 hours ago
0
Pylint and flak8 code
#104
pauka833
opened
16 hours ago
0
Change the interface class so that it can use an input file
#103
Kaljo229
opened
16 hours ago
0
Improve interface energy calcualations so it accounts for periodic boundary conditions
#102
Kaljo229
opened
16 hours ago
0
Clean up the alloy.py file
#101
Kaljo229
opened
16 hours ago
0
format the output SLURM file from supercomputer
#100
pauka833
opened
16 hours ago
0
Set up final report
#99
joakimberggrenliu
opened
16 hours ago
0
Interface energy calculations added
#98
pauka833
closed
16 hours ago
0
More physical properties
#97
joakimberggrenliu
closed
16 hours ago
0
publish sphinx website when merged into main branch
#96
pauka833
closed
16 hours ago
0
Validation
#95
fabfi969
closed
19 hours ago
0
Validation
#94
fabfi969
closed
1 day ago
0
Supercomp
#93
fabfi969
closed
2 days ago
0
Physical properties
#92
joakimberggrenliu
closed
4 days ago
0
Add fully automation of the Sphinx docs and cif-file as an input argument
#91
pauka833
closed
3 days ago
1
add doc-string to functions in main.py
#90
pauka833
closed
6 days ago
0
OPTIMADE
#89
fabfi969
opened
1 week ago
0
Const temp simulation
#88
fabfi969
closed
17 hours ago
0
Calculate physical properties
#87
fabfi969
opened
1 week ago
1
Better(more) comments in the alloy.py file
#86
Kaljo229
opened
1 week ago
0
Energy calculations for alloys and two-layer materials.
#85
Kaljo229
closed
16 hours ago
0
High throughput simulations, with alternating atomic percentages.
#84
Kaljo229
opened
1 week ago
0
Validation of program
#83
fabfi969
opened
1 week ago
1
added basic alloy function
#82
Kaljo229
closed
1 week ago
0
Add the option to simulate different atom structures
#81
pauka833
closed
1 week ago
0
add updated github workflow for automatic tests
#80
pauka833
closed
1 week ago
0
Visualisation test
#79
joakimberggrenliu
closed
1 week ago
1
Start work on super computer integration
#78
fabfi969
closed
17 hours ago
0
Visualisation
#77
joakimberggrenliu
closed
2 weeks ago
0
Errors
#76
fabfi969
closed
2 weeks ago
0
Sphinx
#75
pauka833
closed
2 weeks ago
1
Construct atoms object for alloy
#74
fabfi969
closed
1 week ago
1
Generate mock data and work on further visualization
#73
fabfi969
opened
2 weeks ago
0
Sphinx documentation
#72
fabfi969
closed
19 hours ago
1
Construct atoms object for two layer simulation
#71
fabfi969
closed
1 week ago
0
Visualize data from current program
#70
fabfi969
closed
1 week ago
1
Expand tests
#69
fabfi969
closed
2 weeks ago
1
Restructured main.py to use function call. Added test to check if cod…
#68
fabfi969
closed
2 weeks ago
0
Set deafault values for argparse (be able to run code without providing values)
#67
fabfi969
closed
1 week ago
0
Clean up warnings that comes when running program
#66
fabfi969
opened
2 weeks ago
1
add .gitignore and update order of installation steps in README
#65
pauka833
closed
2 weeks ago
0
update README
#64
pauka833
closed
3 weeks ago
0
Removed temporary, old and outdated files
#63
fabfi969
closed
3 weeks ago
0
Update inttest.py with the new TOML input file format
#62
pauka833
closed
3 weeks ago
0
Add $pip install -r requirements.txt
#61
pauka833
closed
3 weeks ago
0
Add main script which runs the simulations with input data
#60
pauka833
closed
3 weeks ago
1
Add linting only to python files
#59
pauka833
closed
3 weeks ago
0
Add main script to run material simulations & modified input file
#58
pauka833
closed
3 weeks ago
0
Update python-app.yml with init.sh
#57
pauka833
closed
3 weeks ago
0
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