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Heuristic + Matrix clean up, added Sequence to _util.py #526

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merged 4 commits into from
Jul 9, 2024

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Rosalbam1
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@avcopan avcopan left a comment

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Looking good! I left some minor comments. Several of them going back on where I had told you to put Collection (sorry!).

Also, note my comment about putting all of the functions in util on the same page. I put some instructions on how to do that.



# I/O
def string(mat, val_format="{0:>8.3f}"):
def string(mat: Sequence[Sequence[float]], val_format="{0:>8.3f}") -> str:
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Function signature looks good. Let's take out the types in the doc string, since they are wrong. Also, I see that the docs describe a non-existent precision parameter. We should replace that with:

:param val_format: A number-formatting string, such as "{:.3f}"

@@ -0,0 +1,4 @@
# automol.heuristic
```{eval-rst}
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I would like to have all of the util functions on the same page. We can do that by putting the eval-rst blocks for the util submodules directly into util.md, below the current eval-rst block there:

# automol.util 

some words

\```{eval-rst}  (Remove the slashes -- those are to get my back ticks to show up.)
.. automodule:: automol.util
\```

\```{eval-rst}
.. automodule:: automol.util.heuristic
\```

\```{eval-rst}
.. automodule:: automol.util.matrix
\```

Etc.

@@ -0,0 +1,5 @@
# automol.matrix
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See comment for heuristic.md I want this automodule block moved into util.md so that all of the util functions are in one place.

@@ -6,4 +6,6 @@ Welcome to my documentation website...
:hidden:
automol/inchi_key.md
automol/util.md
automol/heuristic.md
automol/matrix.md
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See above. These will be taken out.

@@ -5,6 +5,8 @@ FILES=(
"automol/error.py"
"automol/util/_util.py"
"automol/util/__init__.py"
"automol/util/heuristic.py"
"automol/util/matrix.py"
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These stay in, since I do still want the linting to be run on the files. I just don't want a separate page for them in the documentation.

@avcopan avcopan merged commit 2e61f5c into Auto-Mech:dev Jul 9, 2024
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2 participants