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dylanbmorgan
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ims-plot
A NICS-based multi-dimensional method to visualise areas of aromaticity and antiaromaticity in molecules. NICS values are calculated using Gaussian. Developed as part of an MChem project at Loughborough University.
GNU General Public License v3.0
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Merge latest improvements and developments
#34
dylanbmorgan
closed
3 years ago
0
Improve 1D plots
#33
dylanbmorgan
closed
3 years ago
0
Merge latest developments with main
#32
dylanbmorgan
closed
3 years ago
0
Massive additions to the documentation and README #10 #11
#31
dylanbmorgan
closed
3 years ago
0
Change plotting method from tricontour to contour
#30
dylanbmorgan
opened
3 years ago
1
Improve method of holding parsed data
#29
dylanbmorgan
closed
3 years ago
1
1D plot improvement
#28
dylanbmorgan
closed
3 years ago
0
Merge 3d branch
#27
dylanbmorgan
closed
3 years ago
0
Format contour and isosurface plots properly
#26
dylanbmorgan
opened
3 years ago
0
Implement shell scripts to automate running and parsing multiple files
#25
dylanbmorgan
closed
3 years ago
0
Plot 2D contour plot with multiple files
#24
dylanbmorgan
closed
3 years ago
0
Merge file splitter
#23
dylanbmorgan
closed
3 years ago
0
Merge 2d-graph with main
#22
dylanbmorgan
closed
3 years ago
0
improve 2D and 3D generator scripts
#21
dylanbmorgan
closed
3 years ago
0
Write better fix for 2d/3d ghost atom generator
#20
dylanbmorgan
closed
3 years ago
1
Change matplotlib from plotting chemical shielding to chemical shift as default
#19
dylanbmorgan
closed
3 years ago
0
Setup scripts
#18
dylanbmorgan
opened
3 years ago
0
Update example files
#17
dylanbmorgan
opened
3 years ago
0
Write script to create 3D isosurface plot
#16
dylanbmorgan
opened
3 years ago
0
Write script to create 2D contour plot
#15
dylanbmorgan
closed
3 years ago
0
Update plotter and parser scripts
#14
dylanbmorgan
opened
3 years ago
0
Improve matplotlib graph
#13
dylanbmorgan
closed
3 years ago
0
Argparse, 2D, and 3D development
#12
dylanbmorgan
closed
3 years ago
0
Conform code to meet best practices
#11
dylanbmorgan
opened
3 years ago
0
Update README
#10
dylanbmorgan
opened
3 years ago
0
2D and 3D scripts
#9
dylanbmorgan
closed
3 years ago
1
Graph 1d
#8
dylanbmorgan
closed
3 years ago
0
Merge parse-1d
#7
dylanbmorgan
closed
3 years ago
0
Changed bq_coors from variable to list
#6
dylanbmorgan
closed
3 years ago
0
Clean 1d
#5
felixplasser
closed
3 years ago
1
Finished developing ga_inp_gen_1d (hopefully)
#4
dylanbmorgan
closed
3 years ago
0
Create LICENSE
#3
dylanbmorgan
closed
3 years ago
1
Copyright and licensing
#2
felixplasser
closed
3 years ago
2
1D scan
#1
felixplasser
closed
3 years ago
0