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RMeli
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Transfrormation between Cartesian coordinates and redundant internal coordinates
MIT License
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Add ethane dihedral test. issue_52
#53
AlexB67
opened
3 years ago
1
cartesian_to_irc produces 180 degree dihedrals with random sign
#52
AlexB67
opened
3 years ago
14
Eigen 3.4 adds std::initializer_list constructors
#51
RMeli
opened
3 years ago
0
Add macOS to GitHub Actions
#50
RMeli
closed
3 years ago
2
Create cmake.yml
#49
RMeli
closed
3 years ago
2
Fix missed eigen includes from tests
#48
jan-grimo
closed
4 years ago
3
CMake: Fix missing libirc.h
#47
jan-grimo
closed
4 years ago
4
Modernize cmake and fix a GCC miscompilation bug
#46
jan-grimo
closed
4 years ago
4
Add Zenodo badge
#45
RMeli
closed
4 years ago
1
Fix eigen3 paths
#44
RMeli
closed
4 years ago
1
update readme
#43
RMeli
closed
4 years ago
1
Issue #41
#42
RMeli
closed
4 years ago
1
transformation::irc_to_cartesian() diverging
#41
nabbelbabbel
closed
4 years ago
21
New features
#40
RMeli
opened
5 years ago
9
Eigen3 not found on Linux with Travis-CI
#39
RMeli
closed
4 years ago
1
Linear algebra functions are not explicitly tested
#38
RMeli
closed
5 years ago
1
Bugfix/linear angle gradient
#37
peterbygrave
closed
5 years ago
4
Add OutOfPlaneBend coordinate
#36
peterbygrave
closed
5 years ago
4
Skip dihedrals whose bond-angles are linear
#35
peterbygrave
closed
5 years ago
0
Code coverage not updated
#34
RMeli
closed
5 years ago
5
CI passes even when test fails
#33
RMeli
closed
5 years ago
4
Make missing out-of-plane bends a catchable error.
#32
nabbelbabbel
closed
5 years ago
1
Documentation
#31
RMeli
opened
5 years ago
1
Update to C++14
#30
RMeli
closed
5 years ago
4
Ubuntu CI
#29
RMeli
closed
5 years ago
0
Fixed CI
#28
RMeli
closed
5 years ago
0
Add Ubuntu to CI
#27
RMeli
closed
5 years ago
2
Linear angles
#26
peterbygrave
closed
5 years ago
1
Non-template functions need to inlined
#25
peterbygrave
closed
6 years ago
4
Projector for the invese Hessian
#24
RMeli
closed
4 years ago
0
Template specialisation for linalg functions
#23
RMeli
closed
4 years ago
1
User-defined bonds, angles and dihedrals might be redundant
#22
RMeli
closed
6 years ago
5
Correct auto brace initialisers for icc Closes #20
#21
peterbygrave
closed
6 years ago
1
Does not compile on intel
#20
peterbygrave
closed
6 years ago
0
Linear angles
#19
RMeli
closed
5 years ago
4
Interfragments bonds
#18
RMeli
closed
6 years ago
2
Some dihedral angles not found
#17
RMeli
closed
6 years ago
3
Remove `irc_from_bad`
#16
RMeli
closed
6 years ago
0
Change name
#15
RMeli
opened
6 years ago
2
Catch SECTIONs in loops
#14
RMeli
closed
6 years ago
0
Targeted code coverage
#13
RMeli
closed
6 years ago
1
Template Eigen's plugins
#12
RMeli
closed
6 years ago
1
Numerical Wilson B matrix
#11
RMeli
closed
6 years ago
1
Test Wilson's B matrix
#10
RMeli
closed
6 years ago
1
Effective Modern C++
#9
RMeli
closed
6 years ago
1
Include Boost BGL headers
#8
RMeli
closed
6 years ago
3
Simplify the inclusion of this library in external projects
#7
RMeli
closed
6 years ago
3
Move all tests in separate folder
#6
RMeli
closed
6 years ago
1
Enforce integers in distance and predecessor matrices
#5
RMeli
closed
6 years ago
2
Cartesian coordinates from IRC does not converge
#4
RMeli
closed
6 years ago
4
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