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AKEngels
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CAST
Conformational Analysis and Search Tool
GNU Lesser General Public License v3.0
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RFC: Retire the Armadillo matrix implementation
#42
schaerfo
closed
3 years ago
3
Add CMakeLists.txt so we can use CMake as build system
#41
schaerfo
closed
3 years ago
3
RFC: Compile CAST unit tests with the same build flags
#40
schaerfo
opened
3 years ago
2
Something with plotting MD temperatures does not work
#39
S0S-90
closed
4 years ago
1
Include a good optimizer that can be used with task 2DSCAN
#38
S0S-90
opened
4 years ago
1
Improve finding atomtypes
#37
S0S-90
opened
4 years ago
0
Connect CAST to Python 3 instead of Python 2
#36
S0S-90
opened
4 years ago
0
Remove DFTBaby Interface
#35
S0S-90
opened
4 years ago
0
Additive QM/MM Interface does not work
#34
S0S-90
closed
4 years ago
1
Lot of options disappeard from CAST.txt in commit 5d637b0
#33
S0S-90
closed
4 years ago
0
Visual Studio Debugger does not work
#32
S0S-90
closed
4 years ago
3
Testing Configutation does not build
#31
S0S-90
closed
5 years ago
3
Is it still necessary that CAST supports compilation without openMP?
#30
S0S-90
opened
5 years ago
1
fixed typo
#29
kathelas
closed
5 years ago
0
Dictating the Windows SDK version
#28
JulianEr
closed
5 years ago
1
Heap is corrupt
#27
mrnicegyu11
closed
5 years ago
16
current devel branch does not compile
#26
S0S-90
closed
5 years ago
2
Potential bug(?) in torsional refinement
#25
mrnicegyu11
closed
5 years ago
2
Problem with torsions in forcefield calculations
#24
S0S-90
closed
5 years ago
5
Linking with armadillo doesn't seem to work anymore
#23
mrnicegyu11
closed
5 years ago
2
Tests of current devel branch fail on UNICORN
#22
S0S-90
closed
5 years ago
2
Armadillo configuration doesn't compile on UNICORN
#21
S0S-90
closed
5 years ago
4
Creating internal coordinates fails in molecules with linear angles.
#20
S0S-90
closed
5 years ago
6
SOLVADD does not work with chloride ions
#19
S0S-90
opened
5 years ago
1
deleted, was en error
#18
S0S-90
closed
5 years ago
0
Sometimes umbrella.txt file contains only zeroes
#17
S0S-90
closed
5 years ago
2
Give MD Tracefile as .csv file
#16
S0S-90
closed
5 years ago
1
Psi4 and Gaussian energy interfaces return only SCF energy
#15
neelix2606
opened
5 years ago
2
Describe sections in the CAST Manual and keep sample inputfile "CAST.txt" up-to-date
#14
S0S-90
opened
6 years ago
2
Fix error in task MODIFY_SK_FILES
#13
S0S-90
closed
6 years ago
1
Enable MD with biased potential and fixed atoms
#12
S0S-90
closed
4 years ago
1
CAST says "segmentation fault" if it doesn't find an atomtype
#11
S0S-90
closed
6 years ago
0
CAST does not compile on ECPC with python
#10
S0S-90
closed
6 years ago
2
CAST does not compile with armadillo on ECPC
#9
S0S-90
closed
6 years ago
1
CAST does not find python modules on windows
#8
S0S-90
closed
6 years ago
5
Let CAST find angular momentum from slater-koster files.
#7
S0S-90
closed
6 years ago
2
current devel branch does not compile on ECPC with armadillo libraray
#6
S0S-90
closed
6 years ago
0
Linked cell algorithm deactivated for periodic boundaries
#5
S0S-90
opened
6 years ago
0
Total energy and TOTAL / SUM are not always the same when performing an optimization
#4
S0S-90
closed
6 years ago
2
Strange behaviour with TabuSearch
#3
S0S-90
opened
6 years ago
7
removing nr3.h and interp1d
#2
neelix2606
closed
5 years ago
0
CAST is compiled without multithreading on ECPC
#1
S0S-90
closed
6 years ago
2