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chemfiles / Chemfiles.jl

Julia bindings to chemfiles
http://chemfiles.org/Chemfiles.jl/
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added read! and read_step! functions to read into existing Frame #45

Closed lmiq closed 4 years ago

Luthaf commented 4 years ago

Thanks for taking the time of doing this!

Could you also add some tests to ensure the functionality is not broken in a future update?

lmiq commented 4 years ago

I have added the the tests, but to the sincere I am not completely sure if that is what it is to be done. I do not know how to run the tests (using Pkg.test() runs the tests of the version installed). I never used these tests before.

Luthaf commented 4 years ago

That's good as far as test are concerned, thanks!

My own workflow for tests is to go in pkg mode (using ] in the repl), then run activate . and test.

Luthaf commented 4 years ago

The test fail with UndefVarError: read_step! not defined, so I guess the code is missing an export read_step! in src/Trajectory.jl

lmiq commented 4 years ago

All tests are passing now. Sorry for the trouble, I had to leave to feed the baby...