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TRI-AMDD
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htp_md
Shared repo for trajectory analysis and infrastructure development
MIT License
13
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8
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Repo reorganisation
#73
danielschweigert-TRI
closed
1 year ago
0
New instructions was added to make the usage of individual compute fu…
#72
arashkhajeh-AMDD
closed
1 year ago
1
move degree of polymerization calc to polymers only
#71
HakyungKwon-TRI
closed
1 year ago
0
upgrade python to 3.9, fix dependencies, unit tests and update docume…
#70
danielschweigert-TRI
closed
1 year ago
0
Fix requirements
#69
HakyungKwon-TRI
closed
1 year ago
2
Added the example input and data files for relaxation/equilibration step
#68
arashkhajeh-AMDD
closed
1 year ago
0
Added the example input file for relaxation/equilibration
#67
arashkhajeh-AMDD
closed
1 year ago
1
Update installation
#66
HakyungKwon-TRI
closed
1 year ago
0
Implement calculation of density and degree of polymerization
#65
txie-93
closed
1 year ago
0
Added Nernst-Einstein approximation
#64
arthurfl
closed
1 year ago
7
transferred changes from htp_md_internal to htp_md fork
#63
arashkhajeh-AMDD
closed
1 year ago
0
Added citation
#62
txie-93
closed
2 years ago
0
Readme update
#61
danielschweigert-TRI
closed
2 years ago
1
Update README.md
#60
HakyungKwon-TRI
closed
2 years ago
0
Add compute_diffusivity_array and compute_conductivity_array functions
#59
arashkhajeh-AMDD
closed
2 years ago
2
add spaces before/after operators
#58
HakyungKwon-TRI
closed
2 years ago
0
Revert "Update RF predictions and minor fixes"
#57
HakyungKwon-TRI
closed
2 years ago
0
Update RF predictions and minor fixes
#56
HakyungKwon-TRI
closed
2 years ago
2
add error messages
#55
HakyungKwon-TRI
closed
2 years ago
0
Added generate_population_matrix.py
#54
arashkhajeh-AMDD
closed
2 years ago
0
Adding the functions required to calculate population matrix in python3
#53
arashkhajeh-AMDD
closed
2 years ago
0
fix double bond for RF
#52
HakyungKwon-TRI
closed
2 years ago
0
Fxied the ring problem with double bond
#51
txie-93
closed
2 years ago
0
update documentation
#50
HakyungKwon-TRI
closed
2 years ago
0
assert error for two trajectories
#49
HakyungKwon-TRI
closed
2 years ago
4
increment version to 0.2.3
#48
HakyungKwon-TRI
closed
2 years ago
0
catch edge cases for no mol smiles provided
#47
HakyungKwon-TRI
closed
2 years ago
0
increase version number
#46
HakyungKwon-TRI
closed
2 years ago
0
Update README.md
#45
HakyungKwon-TRI
closed
2 years ago
0
Add docker file
#44
HakyungKwon-TRI
closed
2 years ago
0
Add docker
#43
HakyungKwon-TRI
closed
2 years ago
0
Propagate change
#42
HakyungKwon-TRI
closed
2 years ago
0
Revert "Computes total length of simulation in ns"
#41
HakyungKwon-TRI
closed
2 years ago
0
Update version
#40
HakyungKwon-TRI
closed
2 years ago
0
Small yet realistic test data
#39
arthurfl
closed
2 years ago
4
Computes total length of simulation in ns
#38
txie-93
closed
2 years ago
0
remove conda imports
#37
danielschweigert-TRI
closed
2 years ago
7
Clean up dependencies
#36
HakyungKwon-TRI
closed
2 years ago
0
version increment v.0.2.0
#35
danielschweigert-TRI
closed
2 years ago
0
Process all *.lammpstrj files
#34
HakyungKwon-TRI
closed
2 years ago
0
add installation instructions and spec file
#33
HakyungKwon-TRI
closed
2 years ago
0
increment version number
#32
HakyungKwon-TRI
closed
2 years ago
0
Revert "Implemented compute displacement"
#31
HakyungKwon-TRI
closed
2 years ago
0
Implemented compute displacement
#30
txie-93
closed
2 years ago
1
Fixed smiles string problem
#29
txie-93
closed
3 years ago
0
Arash
#28
arashkhajeh-AMDD
closed
3 years ago
1
function for non averaged MSD curve added
#27
arashkhajeh-AMDD
closed
3 years ago
0
MAT-2976 (random forest model, fix test)
#26
danielschweigert-TRI
closed
3 years ago
2
Github Actions fails on Windows upon PR, but not on macos/linux workflows
#25
HakyungKwon-TRI
closed
3 years ago
3
Random forest pre-trained model
#24
shenggong1996
closed
3 years ago
8
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