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chemREACT
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REACT
Development of a GUI for setting up and analysing DFT reaction (free) energies.
GNU General Public License v3.0
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bug fixes
#48
benteb
closed
7 months ago
0
Bug fixes
#47
benteb
closed
8 months ago
0
CalcSetup and pymol is not communicating correctly when using xyz files
#46
benteb
opened
2 years ago
0
Need to handle failed calculations
#45
isaksengeir
closed
2 years ago
1
Calculation Setup IRC needs more...
#44
isaksengeir
closed
2 years ago
0
Multiplicity should default to 1 and charge to 0
#43
isaksengeir
closed
2 years ago
0
Settings window lower-casing everything
#42
isaksengeir
closed
2 years ago
1
Exception prints Error under linux
#41
isaksengeir
closed
2 years ago
1
Random QPainter crashes
#40
isaksengeir
opened
2 years ago
3
Solvation option in Calculation setup ?
#39
isaksengeir
closed
2 years ago
2
IRC reverse or forward?
#38
isaksengeir
opened
2 years ago
4
Bug in AnalyseCalc.py
#37
benteb
opened
2 years ago
2
Bug in State.py
#36
benteb
opened
2 years ago
2
problem reading xyz file
#35
benteb
closed
2 years ago
3
Calcsetup: wrong modredundant syntax
#34
benteb
closed
2 years ago
1
calc setup bug when pymol is clicked?
#33
benteb
closed
2 years ago
5
cluster model: file not found
#32
benteb
closed
2 years ago
1
Bug in create cluster
#31
benteb
closed
2 years ago
1
random segmentation fault
#30
benteb
closed
2 years ago
1
custom functional or basis cannot be deleted once added to REACT
#29
benteb
closed
2 years ago
0
Freq job type issues modredunant
#28
isaksengeir
closed
2 years ago
0
Delete scan bond not removed from list
#27
isaksengeir
closed
2 years ago
0
Calculation setup animation Move both BØGGY
#26
isaksengeir
closed
2 years ago
0
Molecule object state property
#25
isaksengeir
closed
2 years ago
1
Scan inputfiles is not written, nor found in preview tab
#24
benteb
closed
2 years ago
3
Calculation setup job type is not read by default
#23
isaksengeir
closed
2 years ago
3
*Pencil button* REACT main does not convert to .com
#22
isaksengeir
closed
2 years ago
1
Settings **Functional** crash bug
#21
isaksengeir
closed
2 years ago
1
Implement **Raman** checkbox functionality
#20
isaksengeir
closed
2 years ago
0
Implement **Freq** *on/off* functionality
#19
isaksengeir
closed
2 years ago
0
Implement **add to project table** checkBox.
#18
isaksengeir
closed
2 years ago
0
Opt + Freq button not working
#17
benteb
closed
2 years ago
0
Add to project table checkButton CalculationSetup
#16
isaksengeir
closed
2 years ago
0
Add FileDialogWindow in CalculationSetup
#15
isaksengeir
closed
2 years ago
1
Calculation setup write file naming
#14
isaksengeir
closed
2 years ago
1
Write file Calculation setup unstable
#12
isaksengeir
closed
2 years ago
0
Freeze atoms are not included in file
#11
isaksengeir
closed
2 years ago
0
PropertiesFile.py not connected
#10
benteb
closed
2 years ago
1
warning window link0 on but the text line is empty
#9
isaksengeir
closed
2 years ago
0
Window/text confirming that files have been written ?
#8
isaksengeir
closed
2 years ago
1
Scan
#7
isaksengeir
closed
2 years ago
0
Can not open Calculation setup: AttributeError
#6
isaksengeir
closed
3 years ago
3
Job type is not remembered
#5
isaksengeir
closed
2 years ago
2
NameError when Preview is pressed in Calculation setup
#4
isaksengeir
closed
3 years ago
0
Calculation setup AttributeError
#3
isaksengeir
closed
3 years ago
1
Geometry and Properties are now independent modules
#2
isaksengeir
closed
3 years ago
0
Gaussian molecule
#1
isaksengeir
closed
3 years ago
1