An example for the test of command line ALM required

ttadano / ALM

MIT License

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An example for the test of command line ALM required #11

Open atztogo opened 5 years ago

atztogo commented 5 years ago

Writing tests using API is not the issue here. Some test of command line interface is needed to ease the check. The last one can be shared with the test for API. Any idea?

[x] Input files: alamode/example/Si is OK for the first example
[ ] A short document how to run and test: can be extracted from ALAMODE tutorial with small modification
[ ] A shell script to run the test
[x] ~~Parsers of .fcs and .xml files~~
[ ] A (python?) script to assert data in ~~.fcs and .xml files~~ HDF5.

ttadano commented 5 years ago

Probably, just comparing two .fcs files by diff command would be sufficient as a first step. In this case, we don't have to implement a parser for the .fcs file.

Making a parser of the .xml file is easy (if I can use a python XML parser), but it may waste our time because the XML force constant format is very likely to be replaced with HDF5 shortly.

atztogo commented 5 years ago

Numerical results can be very slightly different among computing systems. So diff doesn't work in general. HDF5 will be helpful. I will do the jobs above after HDF5 appears.