Chemfiles 0.7.4 about chemfiles.jl HOT 8 CLOSED

Most of the code was updated, but the tests are segfaulting (there must be an ABI mismatch somewhere).

I found the bug, tests should be passing now. Here is a list of missing stuff to do, from the head of the dev branch:

• Add Residue type and associated functions (code + test)
• Wrap chfl_set_warning_callback (code + test)
• Provide default warning callback using julia warnings
• Add missing functions:
  • chfl_frame_add_atom (code + test)
  • chfl_frame_remove (code + test)
  • chfl_topology_resize (code + test)
  • chfl_topology_residues_linked (code + test)
  • chfl_selection_string (code + test)
• update documentation by comparing with chemfiles.h and other headers in include/chemfiles/capi
• fix deprecation warning from Julia 0.5 to Julia 0.6, if any.

Pick anything that suits you =)

from chemfiles.jl.

from chemfiles.jl.

Hi, and thank your very much for stepping in!

As you might have found out, I don't really have a lot of time to maintain this binding, so your proposition is very appreciated. I can definitively help you getting this to work, and I will review any pull-request =)

Here is a high-level overview of the package:

• the c++ library is installed using Conda.jl in deps/build.jl;
• the C API is automatically translated from the header using the bindgen repository. This create the src/generated/cdef.jl and src/generated/types.jl files. cdef.jl contains the functions declaration, and types.jl contains the types and the enums.
• all other files wrap the C API and create a more julian API.

On my WIP, I already work through the two first items, and only started on the third. Most of the code was updated, but the tests are segfaulting (there must be an ABI mismatch somewhere).

What is missing before a 0.7.4 release is:

• Fixing the tests for the current types;
• Adding the new function from the 0.7 releases (The Residue type and all associated functions, chfl_frame_add_atom, chfl_selection_string, chfl_frame_remove, chfl_topology_resize, chfl_topology_residues_linked)
• Making sure the documentation is up to date, with respect to updated code, and to new types and functions. The chemfiles changelog can be helpful here.

Let's me know what you could do, and do not hesitate to ask any question, either here or on the gitter chat.

from chemfiles.jl.

Thank You @Luthaf, I will start working on that. 😄

There's a lot of errors and warning on Julia 0.6, what yout think is better for first approach?

• Fix errors and code for Julia 0.6
• Implements the missing stuffs and migrate to v0.6

from chemfiles.jl.

I think we can rewrite the Tests cases using the Base.Test and removing the FactCheck, seems to be abandoned

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Tagged and submitted: JuliaLang/METADATA.jl#10352

from chemfiles.jl.

@Luthaf Can we close this?

from chemfiles.jl.

Yes! And thanks for your help =)

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