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AMORPH 1.1.0

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@github-actions github-actions released this 27 Oct 08:19
3e0edbe

The graphical interface shows the estimate of a run while the sampler
works, reports several seeds of one sample together and draws their
figures for LaTeX. The sampler and its results are those of 1.0.2.
Pre-releases (v1.1.0-rc.1, ...) come before the release, on GitHub only.

Added

  • «Прогоны» shows the estimate of the run while the sampler works: the
    amorphous fraction with its 50% and 90% intervals from all the saves so
    far with their posterior weights, how it moved over the saves, the
    effective sample size, log(Z) and whether the estimate has settled; and
    the background, the amorphous halo, the crystalline peaks and the model,
    each a layer that can be hidden, for the posterior mean so far, the best
    sample or the last saved one, with their levels among those of the
    sampler. It used to show only the last saved sample, which once the
    levels are built is usually from a low level and fits the data worse
    than the posterior. The estimate is updated every second; when it takes
    longer, as on a slow computer or late in a long run, it waits four
    times as long as it took, and the plots are redrawn only for a new
    estimate.

  • «Сравнение»: the options file and the saves of each run, its effective
    sample size, log(Z) against the best run of the same data and settings,
    and its checks; a run 5 nats or more below the best did not converge
    and is unticked. The ticked runs make a joint report (the fraction of
    all the seeds together, the spread of their medians, warnings, a line
    for a paper) and a figure, in the style of doc/figures/xrd_fit.tex or
    with two panels (doc/figures/xrd_seeds.tex), exported as the tables of
    PGFPlots, a folder for LaTeX, PDF and SVG built with the LaTeX
    installed, or PNG. «Добавить папку…» adds every archive of a folder.
    Every run shown on «Результаты» has a row on «Сравнение», once: a run
    done here (in 1.0.2 only the seeds of a batch of two or more came
    there), opened from its folder, or an archive opened.

  • «Данные для PGFPlots…» on «Результаты» writes the tables of
    export_pgf.py for the run.

  • «Отчёт LaTeX…» on «Результаты» and «Сравнение» writes a folder with
    report.tex to build with pdflatex: the result of the run or of the
    ticked seeds together and the line for a paper, the table of the runs
    with their checks, the data and the settings, the diagnostic cards of
    each run, both figures with their tables, and how to read the numbers,
    in Russian or in English as chosen in the menu of the button
    (src/amorph_gui/report.py, the English texts in strings_en.py).

  • doc/figures/xrd_fit.tex also builds SVG: latex and dvisvgm.

  • src/amorph_seeds.py pools the seeds of a sample;
    export_pgf.write_tables writes the tables from curves in memory;
    src/amorph_tex.py writes the folders of the figures and builds them.

  • «Открыть прогоны…» on «Прогоны» (or a folder chosen on «Сравнение», or
    folders dropped on the window) opens runs done earlier or on another
    computer from their folders, many at a time: each on «Прогоны» with its
    output and its estimate rebuilt from its saves, on «Результаты» and on
    «Сравнение». A run without an up-to-date archive is post-processed.

  • Explanations in the GUI: a «?» next to each card, figure and group of
    settings explains in plain words what it shows, and «Справка» (F1) has
    all these explanations on one page; the numbers, the columns of the
    tables, the views and the layers have tooltips. The intervals read
    "с вероятностью 50% — от … до …" instead of "50% [ , ]", and the
    column «Доля [25%, 75%]» of «Сравнение» is «Доля [50% интервал]».

  • A splash screen shows as soon as the GUI starts, with the step under way:
    the first start of a newly unpacked package can take a minute while the
    system checks its files, and without a window the program was started
    again and again. The README says so too.

Changed

  • The fraction on the figure of doc/figures/xrd_fit.tex, and on its
    preview in the GUI, is the median with its 50% interval, as
    $62.1^{+3.0}{-3.9}$ %: the numbers that the GUI and the line for a
    paper give. It was the mean: 61.4% where the median is 62.1%, as the
    distribution has a longer tail towards lower fractions. The interval
    is not symmetric and stays within 0-100%: near 100% it reads
    $98.0^{+1.5}
    {-5.0}$, not 98 ± 10. export_pgf.py writes it in
    \xrdamorph, its numbers in \xrdamorphmedian, \xrdamorphlo and
    \xrdamorphhi; tables of an older export_pgf.py still show the mean.
  • The words of both figures (xrd_fit, xrd_seeds) come with their
    tables, in English or in Russian (src/figure_labels.py):
    export_pgf.py --language ru, the switch «язык» of «Сравнение» for the
    preview and every export, the menu of «Данные для PGFPlots…» on
    «Результаты», and the language of «Отчёт LaTeX…». In Russian the
    fraction in percent reads «Степень аморфности», as «доля» is 0-1
    everywhere else. The .tex files of the figures load Tempora, a
    Times-like font with Cyrillic, with newtxmath, instead of newtxtext;
    tables of an older export_pgf.py get the English words.

Fixed

  • The axes of the plots of the GUI no longer scale numbers with an SI
    prefix: the histogram of the fraction read 200-800 "(x0.001)".
  • The layout of rc.1: an empty table of «Сравнение» squeezed «Архив» and
    «Настройки» to a few letters, and its hint was cut off; the table of
    «Прогоны» scrolled sideways; the empty plot of the fraction ran from
    -0.4 to 0.4.
  • In rc.1 and rc.2 the plots of «Прогоны» were updated every 5 seconds,
    behind a fast sampler, and the chips of the layers were all struck
    through, as if hidden.

Build and CI

  • A tag v-rc. (or -beta., -alpha.) makes a GitHub
    pre-release of the version, with the notes of the version.