Release v2024.5.24

cgohlke · May 23, 2024 · 405fe3a · 405fe3a
1 parent 86504b9
commit 405fe3a
Showing 1 changed file with 87 additions and 76 deletions.
diff --git a/README.rst b/README.rst
@@ -1,3 +1,6 @@
+..
+  This file is generated by setup.py
+
 Molecular mass calculations
 ===========================
 
@@ -14,7 +17,7 @@ of the chemical elements.
 
 :Author: `Christoph Gohlke <https://www.cgohlke.com>`_
 :License: BSD 3-Clause
-:Version: 2024.5.10
+:Version: 2024.5.24
 :DOI: `10.5281/zenodo.7135495 <https://doi.org/10.5281/zenodo.7135495>`_
 
 Quickstart
@@ -23,7 +26,7 @@ Quickstart
 Install the molmass package and all dependencies from the
 `Python Package Index <https://pypi.org/project/molmass/>`_::
 
-    python -m pip install -U molmass[all]
+    python -m pip install -U "molmass[all]"
 
 Print the console script usage::
 
@@ -54,6 +57,10 @@ This revision was tested with the following requirements and dependencies
 Revisions
 ---------
 
+2024.5.24
+
+- Fix GitHub not correctly rendering docstring examples.
+
 2024.5.10
 
 - Add options to disable parsing groups, oligos, fractions, arithmetic (#14).
@@ -138,80 +145,84 @@ Examples
 Calculate the molecular mass, elemental composition, and mass distribution of
 a molecule from its chemical formula:
 
->>> from molmass import Formula
->>> f = Formula('C8H10N4O2')  # Caffeine
->>> f
-Formula('C8H10N4O2')
->>> f.formula  # hill notation
-'C8H10N4O2'
->>> f.empirical
-'C4H5N2O'
->>> f.mass  # average mass
-194.1909...
->>> f.nominal_mass  # == f.isotope.massnumber
-194
->>> f.monoisotopic_mass  # == f.isotope.mass
-194.0803...
->>> f.atoms
-24
->>> f.charge
-0
->>> f.composition().dataframe()
-         Count  Relative mass  Fraction
-Element...
-C            8      96.085920  0.494801
-H           10      10.079410  0.051905
-N            4      56.026812  0.288514
-O            2      31.998810  0.164780
->>> f.spectrum(min_intensity=0.01).dataframe()
-             Relative mass  Fraction  Intensity %         m/z
-Mass number...
-194             194.080376  0.898828   100.000000  194.080376
-195             195.082873  0.092625    10.305100  195.082873
-196             196.084968  0.008022     0.892492  196.084968
-197             197.087214  0.000500     0.055681  197.087214
+.. code-block:: python
+
+    >>> from molmass import Formula
+    >>> f = Formula('C8H10N4O2')  # Caffeine
+    >>> f
+    Formula('C8H10N4O2')
+    >>> f.formula  # hill notation
+    'C8H10N4O2'
+    >>> f.empirical
+    'C4H5N2O'
+    >>> f.mass  # average mass
+    194.1909...
+    >>> f.nominal_mass  # == f.isotope.massnumber
+    194
+    >>> f.monoisotopic_mass  # == f.isotope.mass
+    194.0803...
+    >>> f.atoms
+    24
+    >>> f.charge
+    0
+    >>> f.composition().dataframe()
+             Count  Relative mass  Fraction
+    Element...
+    C            8      96.085920  0.494801
+    H           10      10.079410  0.051905
+    N            4      56.026812  0.288514
+    O            2      31.998810  0.164780
+    >>> f.spectrum(min_intensity=0.01).dataframe()
+                 Relative mass  Fraction  Intensity %         m/z
+    Mass number...
+    194             194.080376  0.898828   100.000000  194.080376
+    195             195.082873  0.092625    10.305100  195.082873
+    196             196.084968  0.008022     0.892492  196.084968
+    197             197.087214  0.000500     0.055681  197.087214
 
 Access physicochemical and descriptive properties of the chemical elements:
 
->>> from molmass import ELEMENTS, Element
->>> e = ELEMENTS['C']
->>> e
-Element(
-    6, 'C', 'Carbon',
-    group=14, period=2, block='p', series=1,
-    mass=12.01074, eleneg=2.55, eleaffin=1.262118,
-    covrad=0.77, atmrad=0.91, vdwrad=1.7,
-    tboil=5100.0, tmelt=3825.0, density=3.51,
-    eleconfig='[He] 2s2 2p2',
-    oxistates='4*, 2, -4*',
-    ionenergy=(
-        11.2603, 24.383, 47.877, 64.492, 392.077,
-        489.981,
-    ),
-    isotopes={
-        12: Isotope(12.0, 0.9893, 12),
-        13: Isotope(13.00335483507, 0.0107, 13),
-    },
-)
->>> e.number
-6
->>> e.symbol
-'C'
->>> e.name
-'Carbon'
->>> e.description
-'Carbon is a member of group 14 of the periodic table...'
->>> e.eleconfig
-'[He] 2s2 2p2'
->>> e.eleconfig_dict
-{(1, 's'): 2, (2, 's'): 2, (2, 'p'): 2}
->>> str(ELEMENTS[6])
-'Carbon'
->>> len(ELEMENTS)
-109
->>> sum(e.mass for e in ELEMENTS)
-14693.181589001...
->>> for e in ELEMENTS:
-...     e.validate()
-...     e = eval(repr(e))
-...
+.. code-block:: python
+
+    >>> from molmass import ELEMENTS, Element
+    >>> e = ELEMENTS['C']
+    >>> e
+    Element(
+        6, 'C', 'Carbon',
+        group=14, period=2, block='p', series=1,
+        mass=12.01074, eleneg=2.55, eleaffin=1.262118,
+        covrad=0.77, atmrad=0.91, vdwrad=1.7,
+        tboil=5100.0, tmelt=3825.0, density=3.51,
+        eleconfig='[He] 2s2 2p2',
+        oxistates='4*, 2, -4*',
+        ionenergy=(
+            11.2603, 24.383, 47.877, 64.492, 392.077,
+            489.981,
+        ),
+        isotopes={
+            12: Isotope(12.0, 0.9893, 12),
+            13: Isotope(13.00335483507, 0.0107, 13),
+        },
+    )
+    >>> e.number
+    6
+    >>> e.symbol
+    'C'
+    >>> e.name
+    'Carbon'
+    >>> e.description
+    'Carbon is a member of group 14 of the periodic table...'
+    >>> e.eleconfig
+    '[He] 2s2 2p2'
+    >>> e.eleconfig_dict
+    {(1, 's'): 2, (2, 's'): 2, (2, 'p'): 2}
+    >>> str(ELEMENTS[6])
+    'Carbon'
+    >>> len(ELEMENTS)
+    109
+    >>> sum(e.mass for e in ELEMENTS)
+    14693.181589001...
+    >>> for e in ELEMENTS:
+    ...     e.validate()
+    ...     e = eval(repr(e))
+    ...