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VlachosGroup
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PythonGroupAdditivity
First-Principles Semi-Empirical (FPSE) Group Additivity (GA) method for estimating thermodynamic properties of molecules
MIT License
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Updated Raecme
#30
wittregr
closed
10 months ago
0
True up dev
#29
wittregr
closed
10 months ago
0
Merge pull request #27 from VlachosGroup/master
#28
wittregr
closed
10 months ago
0
Merge pull request #26 from VlachosGroup/development
#27
wittregr
closed
1 year ago
0
Development
#26
wittregr
closed
1 year ago
0
Sync Dev with Master
#25
wittregr
closed
1 year ago
0
Fix missing S_elements in incomplete.py
#24
wittregr
closed
1 year ago
0
SMARTS/SMILES
#23
pythonnewbie3
closed
1 year ago
1
Sync Dev
#22
wittregr
closed
1 year ago
0
get_S method for lib entries goes to incomplete.py method, which requires additional S_elements inputs
#21
ericchen-udel
closed
1 year ago
1
Update to Python 3.10: need to change Mapping import
#20
ericchen-udel
closed
1 year ago
1
Added compatibility with Python 3.10
#19
spgarcica
closed
1 year ago
1
Parsing long SMILES fails
#18
wittregr
closed
2 years ago
1
get_G does not account for entropy of the elements
#17
gmboyer
closed
1 year ago
1
Nitro group
#16
l0d0v1c
closed
4 years ago
2
get_H and get_HoRT returning type error
#15
cjholdship
closed
1 year ago
3
Gauche still spelt wrong in corrections.yaml
#14
cjholdship
closed
4 years ago
3
Typo in corrections.yaml
#13
cjholdship
closed
4 years ago
1
Output enthalpy values not matching expected values
#12
cjholdship
closed
4 years ago
2
Merging dev to master
#11
mbolinas
closed
5 years ago
0
Remove function overlap between pgradd's unit conversion and pmutt's
#10
mbolinas
opened
5 years ago
0
Merge dev to master
#9
mbolinas
closed
5 years ago
0
Merge constants file changes
#8
mbolinas
closed
5 years ago
0
Merge initial sphinx set up to main dev branch
#7
mbolinas
closed
5 years ago
0
Add pMuTT.constants for all constants in VGA
#6
wittregr
closed
5 years ago
1
Fix RINGParser and RDKit Wrapper test scripts
#5
wittregr
closed
2 years ago
1
Interface with pMuTT
#4
jonlym
closed
5 years ago
1
Sphinx page for VGA
#3
wittregr
opened
5 years ago
1
Development Environment
#2
wittregr
closed
5 years ago
1
Reorg and update for pip/conda packaging
#1
jtfrey
closed
5 years ago
0