Upgrade samples #3267
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Upgrade samples #3267
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Remove unused imports/variables/functions, fix mistakes, simplify expressions, replace some magic numbers by expressions, replace sys.stdout() by print(), remove commented code.
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## python #3267 +/- ##
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Coverage 85% 85%
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Files 534 534
Lines 25526 25526
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Hits 21950 21950
Misses 3576 3576
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KaiSzuttor
previously requested changes
Oct 21, 2019
samples/lj_liquid.py
Outdated
| @@ -133,22 +136,16 @@ | |||
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| # Warmup Integration Loop | |||
| i = 0 | |||
| while (i < warm_n_times and act_min_dist < min_dist): | |||
| while i < warm_n_times and act_min_dist < min_dist: | |||
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maybe we should minimize_energy here
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If we should, we should system.integrator.set_steepest_descent()
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Done in 23d39c7 for all samples.
More cleanup and apply code review feedback: remove max_num_cells, revert espressomd.System and box_l changes, use str.format().
Replace all occurrences of custom force_cap-based warmup code by the steepest descent algorithm. Initialize the thermostat after steepest descent. Don't print LJ interaction parameters again after minimization.
Remove code writing out (sometimes incomplete) Tcl files. Write out observables in tab-separated values files suitable for np.loadtxt() and xmgrace plotting. Remove clutter from print() statements.
KaiSzuttor
reviewed
Oct 22, 2019
KaiSzuttor
reviewed
Oct 22, 2019
End links with a double underscore to make anonymous references and avoid overshadowing explicit references (here the title reference).
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pkreissl
suggested changes
Oct 29, 2019
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Content-wise nice clean-up. Lgtm, now that the points raised by @KaiSzuttor have been addressed.
I only found a few more or (being a bit pedantic) less important ortho/typographical issues.
pkreissl
approved these changes
Oct 30, 2019
RudolfWeeber
dismissed
KaiSzuttor’s stale review
Reviewer unavailable and comments addressed.
RudolfWeeber
approved these changes
Oct 30, 2019
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Oct 31, 2019
3267: Upgrade samples r=RudolfWeeber a=jngrad Fixes #2089 Description of changes: - remove unused variables/imports/functions and some of the commented out code - remove Tcl-specific code, replace manual warmup by steepest descent - use `argparse` to process user input and document the parameters, stop printing features - improve docstrings and use them to generate an always up-to-date sample list in the docs Co-authored-by: Jean-Noël Grad <[email protected]> Co-authored-by: RudolfWeeber <[email protected]>
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Fixes #2089
Description of changes:
argparseto process user input and document the parameters, stop printing features