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uppittu11
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analysis
Analysis scripts for molecular dynamics simulations of stratum corneum lipid multilayers.
MIT License
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Updated the README to include area per tilt
#57
chloeoframe
closed
3 years ago
1
Add area per tail calculations to pipeline
#56
uppittu11
closed
3 years ago
1
Analyze each leaflet separately
#55
uppittu11
closed
4 years ago
5
Add test for the entrypoints for CG and atomistic systems.
#54
uppittu11
closed
4 years ago
1
Add json for uCER AS
#53
uppittu11
closed
4 years ago
1
Linear analysis added
#52
chrisiacovella
closed
4 years ago
3
addition of ucer5.json
#51
chloeoframe
closed
4 years ago
1
Switch to codecov bash uploader
#50
uppittu11
closed
4 years ago
1
User defined selection
#49
chrisiacovella
closed
4 years ago
1
Calculate COMs
#48
uppittu11
closed
4 years ago
1
Separate calculated values by leaflet
#47
uppittu11
closed
4 years ago
0
Fix the index of the head beads for atomistic FFA molecules.
#46
uppittu11
closed
4 years ago
0
Fix the loading of Molecule types.
#45
uppittu11
closed
4 years ago
1
Test loading functions
#44
uppittu11
closed
4 years ago
1
Add CER EOS to molecules
#43
uppittu11
opened
4 years ago
0
Move tests directory outside of package.
#42
uppittu11
closed
4 years ago
1
Convert molecule to a class
#41
uppittu11
closed
4 years ago
1
Read molecules from disk
#40
uppittu11
closed
4 years ago
2
Make molecules a dictionary
#39
uppittu11
closed
4 years ago
0
Add installation instructions to README.md
#38
uppittu11
closed
4 years ago
1
Add command line scripts to setup.py (#35)
#37
uppittu11
closed
4 years ago
1
Create License
#36
uppittu11
closed
4 years ago
0
Add analyze.py and progress.sh to setup.py
#35
uppittu11
closed
4 years ago
0
Add pytest-azurepipelines package
#34
uppittu11
closed
4 years ago
1
Publish codecov results to AZP
#33
uppittu11
closed
4 years ago
1
Changes suggested by Black
#32
uppittu11
closed
4 years ago
1
Add windows jobs to azure pipelines
#31
uppittu11
closed
4 years ago
1
Update trigger to only master branch
#30
uppittu11
closed
4 years ago
0
Remove branch condition in azure pipeline yaml
#29
uppittu11
closed
4 years ago
1
Update README with more detailed description
#28
uppittu11
closed
4 years ago
0
Add codecov yaml
#27
uppittu11
closed
4 years ago
0
Add dummy test to test codecov in PR
#26
uppittu11
closed
4 years ago
0
Add build status and coverage badges to README
#25
uppittu11
closed
4 years ago
0
Add azure pipelines yamls for testing
#24
uppittu11
closed
4 years ago
0
Add tests for angle functions
#23
uppittu11
closed
4 years ago
0
Add BaseTest and restructure testing directory
#22
uppittu11
closed
4 years ago
0
Restructure file organization
#21
uppittu11
closed
4 years ago
0
Restructure testing directory
#20
uppittu11
closed
4 years ago
0
Remove and ignore egg-info
#19
uppittu11
closed
4 years ago
0
Vectorized distance calculation
#18
uppittu11
opened
4 years ago
1
Make analysis more modular
#17
uppittu11
opened
4 years ago
0
Add a hairpin/extended conformation fraction calculator
#16
uppittu11
opened
4 years ago
0
Add a simple density calculator
#15
uppittu11
opened
4 years ago
0
Add a electron and neutron scattering length density calculator tool
#14
uppittu11
opened
4 years ago
1
Add a standard plotting utility to create consistent plots in matplotlib
#13
uppittu11
opened
4 years ago
0
Add angle/bond/dihedral distribution calculator to package
#12
uppittu11
opened
4 years ago
0
Add RDF tools to the package
#11
uppittu11
opened
4 years ago
0
Add usage and features to the README
#10
uppittu11
closed
4 years ago
1
Remove egg info from package
#9
uppittu11
closed
4 years ago
1
Add block average tools in data module
#8
uppittu11
opened
4 years ago
0
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