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choderalab / yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
http://getyank.org
MIT License
181 stars 72 forks source link

Use a library to print tables? #15

Open kyleabeauchamp opened 11 years ago

kyleabeauchamp commented 11 years ago

In several places in Yank, we have code that formats various tables (e.g. TProb).

If we don't mind a Pandas dependency, we could just do this:

T = pd.DataFrame(T)
T.to_string(formatter_lambda_function)

I already took the liberty of trying this in my Repex refactor.

If we don't do this, at the very least we should write one function that formats tables and try to re-use it as much as possible.

jchodera commented 11 years ago

Great idea---let's use a standard formatter!

I'm OK with using pandas if it's in the major distributions (Canopy and Anaconda) or easily installable from PyPI.

kyleabeauchamp commented 11 years ago

Yeah it's in both.

If we decide later that we don't like the dependency, we can go ahead and write our own formatter to eliminate the dependency.

jchodera commented 11 years ago

Let's go for pandas then.

jchodera commented 9 years ago

Backport from repex?

Lnaden commented 8 years ago

We probably won't have time to update the verbose output before the 1.0 pre-release. moving to YANK 2.0