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Add ethane dihedral test. issue_52

1

Done, sorry it's branch dihedral-issue, not issue-52. My bad. I added two test geometries ethane1 and ethane2. I added the test case to irc_test.cpp, there is a new test number...

AlexB67

cartesian_to_irc produces 180 degree dihedrals with random sign

14

Hello, I hope I can explain this right, but I observed the issue as described in the title. Take ethane as an example. it produces the following coordinates: ``` New...

AlexB67

New features

9

After discussing with @peterbygrave new features will be integrated to IRC. The changes are the following: * [ ] Additional coordinate systems * [ ] DLC * [ ] HDLC...

RMeli

Eigen 3.4 [adds std::initializer_list constructors](https://eigen.tuxfamily.org/index.php?title=3.4#New_Major_Features_in_Core) and this does not play nicely with the custom constructor defined in `libirc/plugins/eigen/`. Trying to compile with Eigen 3.4 results in the following error, given...

RMeli

Change name

2

Redundant internal coordinates is usually used in the literature.

RMeli

Documentation

1

Generate documentation and push on `gh-pages` branch.

RMeli