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robinzyb
/
ECToolkits
A package to process electrochemical results from atomistic simulations.
https://robinzyb.github.io/ECToolkits
GNU Lesser General Public License v3.0
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Add the plot function for dptest
#35
robinzyb
closed
3 months ago
0
update the doc for atomdensity analysis
#34
robinzyb
closed
3 months ago
1
wrap the surface z postiions to the first frame
#33
robinzyb
closed
3 months ago
0
add pytest for atom density analysis
#32
robinzyb
closed
3 months ago
1
add badges
#31
robinzyb
closed
3 months ago
1
move to codecov action and update special case for atomic density in 2D materials
#30
robinzyb
closed
3 months ago
1
Fix typo of indices, Fix bug for parse edge models
#29
robinzyb
closed
9 months ago
1
Fix typo and improve algorithms
#28
ruihao99
closed
9 months ago
0
update get_rotM_edged_rutile110. adhoc but fix 16 water failures.
#27
ruihao99
closed
10 months ago
1
fix rutile 1p11 edge structure parser
#26
robinzyb
closed
10 months ago
1
Patch for Rutile1p11Edge: robustness improvement
#25
ruihao99
closed
10 months ago
1
add CI, release and pub-pypi workflow files
#24
robinzyb
closed
10 months ago
0
fix bug for pytest.
#23
robinzyb
closed
10 months ago
0
Devel
#22
robinzyb
closed
10 months ago
0
Fix rutile1p11 edge utilities
#21
ruihao99
closed
10 months ago
0
merge to main
#20
robinzyb
closed
1 year ago
0
Finished the documentation of workflow
#19
robinzyb
closed
1 year ago
0
New Feature: workflow for calculating dielectric constant
#18
robinzyb
closed
1 year ago
0
New Feature: workflows for calculate dielectric constant
#17
robinzyb
closed
1 year ago
0
New Features: add cli tools and fix bugs for band_align
#16
robinzyb
closed
1 year ago
0
Update doc using jp-book
#15
robinzyb
closed
1 year ago
0
Devel
#14
robinzyb
closed
1 year ago
0
Devel
#13
robinzyb
closed
1 year ago
0
implementing dissociation degree analysis method
#12
appassionate
closed
1 year ago
0
[enhancement] water_density, slab construct, and bandalign
#11
appassionate
opened
1 year ago
2
Create LICENSE
#10
robinzyb
closed
1 year ago
0
Devel
#9
robinzyb
closed
1 year ago
0
Devel
#8
robinzyb
closed
1 year ago
0
version update
#7
robinzyb
closed
2 years ago
0
Add methods for rutile (110)
#6
ruihao99
closed
2 years ago
0
add density plot and average density
#5
robinzyb
closed
2 years ago
0
add atom density analysis
#4
robinzyb
closed
2 years ago
0
fix typo
#3
robinzyb
closed
2 years ago
0
fix typo
#2
robinzyb
closed
2 years ago
0
Fix bug for range selection
#1
robinzyb
closed
2 years ago
0