CPPTRAJ should install headers into $CPPTRAJHOME/include

[drroe]

Related to #1120, in order for programs to properly use libcpptraj.so they need the header files. These should be installed to something like $CPPTRAJHOME/include, which is where most packages would install these files.

[dacase]

@drroe Hai now seems to want the headers in a $CPPTRAJ/include/cpptraj folder. See #1125.
This is now what the current conda recipe does. (Since the conda package doesn't include the src folder, putting headers there for other programs to use won't really work well.)

[dacase]

The current conda package doesn't have all the headers needed, since they are recursive into several folders. Once the cpptraj code itself is changed as in this issue, that issue should be resolved, or at least easily fixed.

[drroe]

Once I get #1126 merged in I will start working on this.

[drroe]

So it seems like its not enough to install the headers; for the tests to work, some files from the CPPTRAJ test subdirectory need to be present as well. E.g.:

test_analysis/test_ired.py::test_ired_simple_for_coverage FAILED
test_analysis/test_ired.py::test_ired_need_lapack_cpptraj Error: '/home/droe/Programs/cpptraj/test/test/Test_IRED/1IEE_A_prot.prmtop': No such file or directory

@hainm how troublesome would it be to just store the files the PYTRAJ tests need in the PYTRAJ repo? Are there significant downsides?

[drroe]

@hainm unless there is some environment variable similar to CPPTRAJ_HEADERDIR where I can point pytraj to the CPPTRAJ test directory?

[hainm]

Why moving test folder for header??

[hainm]

I think pytraj used CPPTRAJHOME

[hai-schrodinger]

Basically we can use CPPTRAJ_HEADERDIR for compiling time and CPPTRAJHOME for testing time.

[drroe]

Basically we can use CPPTRAJ_HEADERDIR for compiling time and CPPTRAJHOME for testing time.

That worked great! I think if I set CPPTRAJ_LIBDIR to the installed $CPPTRAJHOME/lib, CPPTRAJ_HEADERDIR to $CPPTRAJHOME/include, and CPPTRAJHOME to the CPPTRAJ source directory, pytraj works great. I just need to get the CMAKE install to install the headers and I can make a PR that will close this out.

[drroe]

Addressed via #1129.