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zadorlab
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KinBot
Automated reaction pathway search for gas-phase molecules
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Having trouble with setup
#30
xiaoruiDong
closed
4 years ago
1
Collider
#29
juditzador
closed
4 years ago
2
fixed the l3 energy reading for products
#28
juditzador
closed
4 years ago
0
Fixed a few bugs in reactions
#27
juditzador
closed
4 years ago
0
but in reac_General (scan --> self.scan)
#26
juditzador
closed
4 years ago
2
13 reaction families simplified
#25
juditzador
closed
4 years ago
0
added >C=C=C< chirality, fixed indentation in C4 chirality
#24
juditzador
closed
4 years ago
0
Chirality
#23
juditzador
closed
4 years ago
0
removed print lines from hindered rotors and conformers
#22
adewyer
closed
4 years ago
0
Adewyer working
#21
adewyer
closed
4 years ago
1
Adewyer working
#20
adewyer
closed
4 years ago
2
random conf search produces too many cases for cycles
#19
juditzador
closed
4 years ago
1
error with cycle in symmetry module
#18
juditzador
closed
4 years ago
2
Product info scrambled on PES level
#17
juditzador
closed
4 years ago
2
Solving the cycle issue for changed products
#16
juditzador
closed
4 years ago
3
Cycle is not detected for changing product
#15
juditzador
closed
4 years ago
2
Adewyer working
#14
adewyer
closed
4 years ago
0
Adewyer working
#13
adewyer
closed
4 years ago
0
stationaryPt error fix
#12
adewyer
closed
4 years ago
0
Uq analysis
#11
adewyer
closed
4 years ago
0
changed exceptions in molpro.py
#10
juditzador
closed
4 years ago
0
Adewyer working
#9
adewyer
closed
4 years ago
0
Adewyer working
#8
adewyer
closed
4 years ago
0
fixed 2 typos in the beta_delta class
#7
adewyer
closed
4 years ago
0
reac_Cyclic_Ether_Formation.py updated
#6
juditzador
closed
4 years ago
0
Update setup.py with new templates
#5
rubenvdvijver
closed
2 years ago
0
Merge all submission code into one class
#4
rubenvdvijver
closed
2 years ago
2
allow setting memory by keyword
#3
juditzador
closed
2 years ago
0
Create README
#1
rubenvdvijver
closed
5 years ago
0
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