cathedralpkg-cantor 2026.0__tar.gz

cathedralpkg_cantor-2026.0/PKG-INFO

@@ -0,0 +1,338 @@
+Metadata-Version: 2.4
+Name: cathedralpkg-cantor
+Version: 2026.0
+Summary: Automatic generation of search-ready Z-matrices with one proper torsion per rotatable axis
+Author-email: David Ferro-Costas <david.ferro@usc.es>
+License-Expression: MIT
+Project-URL: Homepage, https://github.com/cathedralpkg/cantor
+Keywords: Z-matrix,internal coordinates,torsions,rotatable bonds,conformational search,computational chemistry
+Classifier: Programming Language :: Python :: 3
+Classifier: Intended Audience :: Science/Research
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Requires-Python: >=3.8
+Description-Content-Type: text/markdown
+Requires-Dist: numpy
+Requires-Dist: networkx
+Provides-Extra: smiles
+Requires-Dist: rdkit; extra == "smiles"
+Provides-Extra: all
+Requires-Dist: rdkit; extra == "all"
+Requires-Dist: ase; extra == "all"
+
+# CANTOR
+
+**CA**rtesian-to-**N**on-redundant **TOR**sional coordinates
+
+```text
++---------------------------------+
+|   ____          _____           |
+|  / ___|__ _ _ _|_   _|__  _ __  |
+| | |   / _` | '_ \| |/ _ \| '__| |
+| | |__| (_| | | | | | (_) | |    |
+|  \____\__,_|_| |_|_|\___/|_|    |
+|                                 |
++---------------------------------+
+```
+
+CANTOR is a Python program for the **automatic generation of search-ready
+Z-matrices** from Cartesian coordinates or SMILES strings.
+
+Torsion-driven conformational searches explore molecular flexibility by
+assigning values to a predefined set of dihedral coordinates. This requires
+every internal rotation to be described exactly once, by a coordinate that
+moves the corresponding fragment as a whole. A conventional Z-matrix
+guarantees neither condition: in the Z-matrix of ethanol written by most
+programs, the three methyl hydrogens are placed by three H–C–C–O dihedrals
+on the same C–C axis, and changing one of them moves a single hydrogen
+instead of rotating the methyl group.
+
+A Z-matrix written by CANTOR is **search-ready**:
+
+- it is **valid**: every row is well defined, with no linear bond angle and
+  no collinear reference atoms (dummy atoms are added where needed);
+- it is **non-redundant**: it contains exactly one proper torsion for each
+  rotatable axis;
+- each of these torsions drives a **rigid rotation** of one side of its axis
+  with respect to the other.
+
+The three properties are checked explicitly, and the same checks can be
+applied to Z-matrices written by other programs. The torsions to be sampled
+are labeled in the Z-matrix, which can be passed directly to the
+conformational search of TorsiFlex, also part of the **Cathedral** package.
+
+## How it works
+
+**Molecular graph.** Two atoms are bonded when their distance, relative to
+the sum of their covalent radii, falls below `RHO_CONN`; a bond is regarded as
+multiple when this ratio falls below `RHO_MBOND`. Fragments that are not
+bonded to each other (complexes, salts) are joined by artificial edges.
+
+**Rods and rotatable axes.** Bonds that meet at a (near-)linear angle form a
+*rod*, a straight chain of bonds such as the C–C≡C–C unit of 2-butyne; most
+rods are a single bond. A rod is a *rotatable axis* when (i) it contains at
+least one single bond, (ii) none of its bonds lies on a ring, and (iii) both
+of its terminal atoms have a neighbor outside the rod. Hydrogen atoms count
+as neighbors, so the rotations of methyl and hydroxyl groups are included:
+ethanol has two rotatable axes, C–C and C–O.
+
+**Construction.** The molecular graph is decomposed into ring systems,
+chains, and terminal hydrogen atoms, and the Z-matrix is built along this
+decomposition. Only the first atom placed on each side of an axis is given a
+torsion about it; the other atoms on that side are placed from it (the
+*sibling rule*), so that changing that torsion rotates the whole side.
+Dummy atoms are inserted at linear fragments, where a bond angle would be
+180° or a dihedral would be undefined.
+
+**Classification.** Every dihedral is classified, and its class is the
+prefix of its variable name:
+
+| Prefix | Class |
+|---|---|
+| `ptor` | proper torsion of a rotatable axis (the coordinates to be sampled) |
+| `rtor` | proper torsion of an axis with a cyclic bond |
+| `etor` | proper torsion excluded because its axis is a multiple bond, an all-multiple rod (allene), or an artificial edge between fragments |
+| `itor` | improper torsion, including every dihedral that involves a dummy atom |
+
+## Requirements
+
+- Python ≥ 3.8
+- `numpy`
+- `networkx`
+
+Optional:
+
+- `rdkit`, required for SMILES input;
+- `ase` or `rdkit`, which provide the covalent radii (a built-in table with
+  the same values, from Cordero *et al.*, is used otherwise).
+
+## Installation
+
+### From PyPI
+
+```bash
+pip install cathedralpkg-cantor
+```
+
+To include the optional dependencies (RDKit for SMILES input):
+
+```bash
+pip install "cathedralpkg-cantor[smiles]"
+```
+
+### From GitHub
+
+```bash
+pip install git+https://github.com/cathedralpkg/cantor.git
+```
+
+### In a conda environment
+
+```bash
+conda create -n cantor python=3.11
+conda activate cantor
+pip install "cathedralpkg-cantor[smiles]"
+```
+
+Any of the above installs the `cantor` command in your `PATH`. The script can
+also be executed directly with Python (`python3 cantor.py ...`) if the
+required dependencies are available.
+
+## Usage
+
+```bash
+cantor STRUCTURE ZMATFILE             # generate a Z-matrix
+cantor -a | --audit EXTZMAT [ZMATFILE] # check a Z-matrix written by another program
+cantor -p | --parameters              # write the parameter file
+cantor -h | --help                    # show help
+cantor -v | --version                 # show program version
+```
+
+`STRUCTURE` is an `xyz` file (in Ångström) or a SMILES string:
+
+```bash
+cantor butanol.xyz butanol.zmat
+cantor "CCCCO"     butanol.zmat
+```
+
+For SMILES input, the Cartesian geometry is generated with RDKit (ETKDGv3
+embedding with the seed of the parameter file, followed by MMFF or, if MMFF
+parameters are missing, UFF optimization) and written next to the Z-matrix
+(`butanol.xyz`). An existing file is never overwritten; a warning is printed
+instead.
+
+## Parameter file
+
+The parameters are read from the file `.cathedralpkg.cantor` in the working
+directory, if it exists; otherwise the default values are used. A template is
+written with
+
+```bash
+cantor -p
+```
+
+```text
+# two atoms are considered bonded if d_AB/(r_A+r_B) falls below this value
+RHO_CONN   1.30
+
+# a bond is regarded as multiple when d_AB/(r_A+r_B) falls below this value
+RHO_MBOND  0.93
+
+# a reference triad closer than this (in degrees) to 0 or 180 needs a dummy
+EPS_LIN    5.00
+
+# seed used by RDKit so that a SMILES always yields the same geometry
+SEED       2025
+
+# covalent radius (Angstrom) to use for a given element, overriding the
+# tabulated one; useful when the default gives a poor connectivity
+#RADIUS_Fe  1.32
+```
+
+| Keyword | Default | Meaning |
+|---|---:|---|
+| `RHO_CONN` | `1.30` | connectivity threshold, d<sub>AB</sub>/(r<sub>A</sub>+r<sub>B</sub>) |
+| `RHO_MBOND` | `0.93` | multiple-bond threshold; must be smaller than `RHO_CONN` |
+| `EPS_LIN` | `5.00` | linearity tolerance, in degrees, used to define rods and to detect linear angles and collinear references |
+| `SEED` | `2025` | seed for the RDKit embedding of SMILES strings |
+| `RADIUS_X` | tabulated | covalent radius of element X, in Ångström; any number of these lines may be given |
+
+## Output
+
+The standard output reports the parameters, the Cartesian coordinates, the
+molecular graph (artificial bonds, rings, bonds joining rings, and rods of
+more than one bond), the number of torsions of each class, the outcome of the
+three checks, the list of `ptor` coordinates with their axes, the dummy
+atoms, the RMSD of the geometry rebuilt from the Z-matrix, and the
+correspondence between the rows of the Z-matrix and the input atoms, since
+the construction renumbers the atoms. All atoms are numbered from 1. For
+ethanol:
+
+```text
+(atoms numbered by their row in the Z-matrix)
+torsions: ptor=2 rtor=0 etor=0 itor=4
+valid Z-matrix: yes
+non-redundant: yes (2 proper torsions for 2 rotatable axes)
+rigid rotations: yes (2 of 2 proper torsions)
+   ptor04      4-3-2-1   axis 3-2
+   ptor05      5-1-2-3   axis 2-1
+rebuilt geometry, RMSD to input: 6.52e-16 A
+
+atom order (Z-matrix row <- input atom):
+     1 <- 3       2 <- 2       3 <- 1       4 <- 4       5 <- 9       6 <- 5
+     7 <- 6       8 <- 7       9 <- 8
+```
+
+The Z-matrix file has the usual two blocks, the rows with named variables and
+the values of the variables:
+
+```text
+ O
+ C     1  dist02
+ C     2  dist03      1  angl03
+ H     3  dist04      2  angl04      1  ptor04
+ H     1  dist05      2  angl05      3  ptor05
+ H     3  dist06      2  angl06      4  itor06
+ H     3  dist07      2  angl07      6  itor07
+ H     2  dist08      1  angl08      3  itor08
+ H     2  dist09      1  angl09      8  itor09
+
+dist02         1.420178
+dist03         1.514604
+angl03       109.979154
+dist04         1.094947
+angl04       110.600997
+ptor04       -58.180637
+...
+```
+
+The methyl group is rotated by `ptor04` alone: its other two hydrogens are
+placed from the first one (`itor06`, `itor07`) and follow it.
+
+## Auditing Z-matrices from other programs
+
+```bash
+cantor --audit molden.zmat [renamed.zmat]
+```
+
+The Cartesian geometry is rebuilt from the Z-matrix, the molecular graph is
+built from that geometry, and the rows are classified and checked as they
+are. If a second file is given, the Z-matrix is rewritten there with the
+variable names of CANTOR. Two layouts are read:
+
+- the Gaussian layout, written by Gaussian, GaussView, Molden, Open Babel,
+  Chemcraft, and most other programs: each reference is followed by its
+  value, values may be given inline or as variables defined after the
+  matrix, and references may be row numbers or atom labels;
+- the ORCA layout (the internal-coordinate block of its output): the three
+  references come first, with 0 for none, and then the three values.
+
+Dummy atoms may be labeled `X`, `XX`, `Du`, `Q`, or `Bq`.
+
+## Exit status
+
+| Status | Meaning |
+|---:|---|
+| 0 | success |
+| 1 | wrong usage |
+| 2 | unreadable input |
+| 3 | the Z-matrix is not search-ready (it is still written, so that it can be inspected, unless the construction itself failed) |
+
+## Python interface
+
+Every object of the construction is also available from Python:
+
+```python
+import cantor
+
+xcc, symbols = cantor.read_xyz("butanol.xyz")
+mol = cantor.MolGraph(xcc, symbols)
+mol.calculate_connectivity()
+print(mol.rotatable_axes())          # rods with their bonds, atoms and ends
+
+zmat = cantor.ZMatrix(mol)
+zmat.build()
+for row in zmat.classify():          # one dict per row (atom indices from 0)
+    print(row["row"], row["refs"], row["kind"], row["central"])
+print(zmat.checks())                 # (valid, nonredundant, rigid)
+```
+
+## Cu## Current scope
+
+Most limitations arise from inferring chemical information from the
+geometry:
+
+- the molecular graph depends on `RHO_CONN` and on the covalent radii, and
+  distance criteria may fail for transition-metal complexes, unusual
+  coordination environments, weakly bound complexes, or strongly distorted
+  structures such as transition states; the connectivity, rings, and rods
+  printed in the output should be checked in such cases, and the radius of
+  individual elements can be changed in the parameter file (`RADIUS_X`);
+- `EPS_LIN` determines the rods: a C≡C fragment bent beyond the tolerance is
+  split into shorter rods;
+- the multiple-bond criterion is empirical and limited to carbon, nitrogen,
+  and oxygen.
+
+CANTOR builds and checks Z-matrices; it does not search conformations. It
+exposes internal rotations only: ring puckering is outside its scope, and
+different ring conformers must be supplied as separate structures.
+
+tation
+
+If you use CANTOR in your work, please cite:
+
+> A. Lema-Saavedra, M. Castiñeira Reis, D. Ferro-Costas, *Cantor: a program
+> for the automatic generation of search-ready Z-matrices with one torsion per
+> rotatable axis*, submitted to *Journal of Chemical Information and
+> Modeling* (2026).
+
+Please replace the provisional citation above with the final bibliographic
+information once the article is published.
+
+## License
+
+Distributed under the MIT License. See `LICENSE` for details.
+
+## Author
+
+David Ferro-Costas — Universidade de Santiago de Compostela  
+ORCID: 0000-0002-8365-4047

cathedralpkg_cantor-2026.0/README.md

@@ -0,0 +1,317 @@
+# CANTOR
+
+**CA**rtesian-to-**N**on-redundant **TOR**sional coordinates
+
+```text
++---------------------------------+
+|   ____          _____           |
+|  / ___|__ _ _ _|_   _|__  _ __  |
+| | |   / _` | '_ \| |/ _ \| '__| |
+| | |__| (_| | | | | | (_) | |    |
+|  \____\__,_|_| |_|_|\___/|_|    |
+|                                 |
++---------------------------------+
+```
+
+CANTOR is a Python program for the **automatic generation of search-ready
+Z-matrices** from Cartesian coordinates or SMILES strings.
+
+Torsion-driven conformational searches explore molecular flexibility by
+assigning values to a predefined set of dihedral coordinates. This requires
+every internal rotation to be described exactly once, by a coordinate that
+moves the corresponding fragment as a whole. A conventional Z-matrix
+guarantees neither condition: in the Z-matrix of ethanol written by most
+programs, the three methyl hydrogens are placed by three H–C–C–O dihedrals
+on the same C–C axis, and changing one of them moves a single hydrogen
+instead of rotating the methyl group.
+
+A Z-matrix written by CANTOR is **search-ready**:
+
+- it is **valid**: every row is well defined, with no linear bond angle and
+  no collinear reference atoms (dummy atoms are added where needed);
+- it is **non-redundant**: it contains exactly one proper torsion for each
+  rotatable axis;
+- each of these torsions drives a **rigid rotation** of one side of its axis
+  with respect to the other.
+
+The three properties are checked explicitly, and the same checks can be
+applied to Z-matrices written by other programs. The torsions to be sampled
+are labeled in the Z-matrix, which can be passed directly to the
+conformational search of TorsiFlex, also part of the **Cathedral** package.
+
+## How it works
+
+**Molecular graph.** Two atoms are bonded when their distance, relative to
+the sum of their covalent radii, falls below `RHO_CONN`; a bond is regarded as
+multiple when this ratio falls below `RHO_MBOND`. Fragments that are not
+bonded to each other (complexes, salts) are joined by artificial edges.
+
+**Rods and rotatable axes.** Bonds that meet at a (near-)linear angle form a
+*rod*, a straight chain of bonds such as the C–C≡C–C unit of 2-butyne; most
+rods are a single bond. A rod is a *rotatable axis* when (i) it contains at
+least one single bond, (ii) none of its bonds lies on a ring, and (iii) both
+of its terminal atoms have a neighbor outside the rod. Hydrogen atoms count
+as neighbors, so the rotations of methyl and hydroxyl groups are included:
+ethanol has two rotatable axes, C–C and C–O.
+
+**Construction.** The molecular graph is decomposed into ring systems,
+chains, and terminal hydrogen atoms, and the Z-matrix is built along this
+decomposition. Only the first atom placed on each side of an axis is given a
+torsion about it; the other atoms on that side are placed from it (the
+*sibling rule*), so that changing that torsion rotates the whole side.
+Dummy atoms are inserted at linear fragments, where a bond angle would be
+180° or a dihedral would be undefined.
+
+**Classification.** Every dihedral is classified, and its class is the
+prefix of its variable name:
+
+| Prefix | Class |
+|---|---|
+| `ptor` | proper torsion of a rotatable axis (the coordinates to be sampled) |
+| `rtor` | proper torsion of an axis with a cyclic bond |
+| `etor` | proper torsion excluded because its axis is a multiple bond, an all-multiple rod (allene), or an artificial edge between fragments |
+| `itor` | improper torsion, including every dihedral that involves a dummy atom |
+
+## Requirements
+
+- Python ≥ 3.8
+- `numpy`
+- `networkx`
+
+Optional:
+
+- `rdkit`, required for SMILES input;
+- `ase` or `rdkit`, which provide the covalent radii (a built-in table with
+  the same values, from Cordero *et al.*, is used otherwise).
+
+## Installation
+
+### From PyPI
+
+```bash
+pip install cathedralpkg-cantor
+```
+
+To include the optional dependencies (RDKit for SMILES input):
+
+```bash
+pip install "cathedralpkg-cantor[smiles]"
+```
+
+### From GitHub
+
+```bash
+pip install git+https://github.com/cathedralpkg/cantor.git
+```
+
+### In a conda environment
+
+```bash
+conda create -n cantor python=3.11
+conda activate cantor
+pip install "cathedralpkg-cantor[smiles]"
+```
+
+Any of the above installs the `cantor` command in your `PATH`. The script can
+also be executed directly with Python (`python3 cantor.py ...`) if the
+required dependencies are available.
+
+## Usage
+
+```bash
+cantor STRUCTURE ZMATFILE             # generate a Z-matrix
+cantor -a | --audit EXTZMAT [ZMATFILE] # check a Z-matrix written by another program
+cantor -p | --parameters              # write the parameter file
+cantor -h | --help                    # show help
+cantor -v | --version                 # show program version
+```
+
+`STRUCTURE` is an `xyz` file (in Ångström) or a SMILES string:
+
+```bash
+cantor butanol.xyz butanol.zmat
+cantor "CCCCO"     butanol.zmat
+```
+
+For SMILES input, the Cartesian geometry is generated with RDKit (ETKDGv3
+embedding with the seed of the parameter file, followed by MMFF or, if MMFF
+parameters are missing, UFF optimization) and written next to the Z-matrix
+(`butanol.xyz`). An existing file is never overwritten; a warning is printed
+instead.
+
+## Parameter file
+
+The parameters are read from the file `.cathedralpkg.cantor` in the working
+directory, if it exists; otherwise the default values are used. A template is
+written with
+
+```bash
+cantor -p
+```
+
+```text
+# two atoms are considered bonded if d_AB/(r_A+r_B) falls below this value
+RHO_CONN   1.30
+
+# a bond is regarded as multiple when d_AB/(r_A+r_B) falls below this value
+RHO_MBOND  0.93
+
+# a reference triad closer than this (in degrees) to 0 or 180 needs a dummy
+EPS_LIN    5.00
+
+# seed used by RDKit so that a SMILES always yields the same geometry
+SEED       2025
+
+# covalent radius (Angstrom) to use for a given element, overriding the
+# tabulated one; useful when the default gives a poor connectivity
+#RADIUS_Fe  1.32
+```
+
+| Keyword | Default | Meaning |
+|---|---:|---|
+| `RHO_CONN` | `1.30` | connectivity threshold, d<sub>AB</sub>/(r<sub>A</sub>+r<sub>B</sub>) |
+| `RHO_MBOND` | `0.93` | multiple-bond threshold; must be smaller than `RHO_CONN` |
+| `EPS_LIN` | `5.00` | linearity tolerance, in degrees, used to define rods and to detect linear angles and collinear references |
+| `SEED` | `2025` | seed for the RDKit embedding of SMILES strings |
+| `RADIUS_X` | tabulated | covalent radius of element X, in Ångström; any number of these lines may be given |
+
+## Output
+
+The standard output reports the parameters, the Cartesian coordinates, the
+molecular graph (artificial bonds, rings, bonds joining rings, and rods of
+more than one bond), the number of torsions of each class, the outcome of the
+three checks, the list of `ptor` coordinates with their axes, the dummy
+atoms, the RMSD of the geometry rebuilt from the Z-matrix, and the
+correspondence between the rows of the Z-matrix and the input atoms, since
+the construction renumbers the atoms. All atoms are numbered from 1. For
+ethanol:
+
+```text
+(atoms numbered by their row in the Z-matrix)
+torsions: ptor=2 rtor=0 etor=0 itor=4
+valid Z-matrix: yes
+non-redundant: yes (2 proper torsions for 2 rotatable axes)
+rigid rotations: yes (2 of 2 proper torsions)
+   ptor04      4-3-2-1   axis 3-2
+   ptor05      5-1-2-3   axis 2-1
+rebuilt geometry, RMSD to input: 6.52e-16 A
+
+atom order (Z-matrix row <- input atom):
+     1 <- 3       2 <- 2       3 <- 1       4 <- 4       5 <- 9       6 <- 5
+     7 <- 6       8 <- 7       9 <- 8
+```
+
+The Z-matrix file has the usual two blocks, the rows with named variables and
+the values of the variables:
+
+```text
+ O
+ C     1  dist02
+ C     2  dist03      1  angl03
+ H     3  dist04      2  angl04      1  ptor04
+ H     1  dist05      2  angl05      3  ptor05
+ H     3  dist06      2  angl06      4  itor06
+ H     3  dist07      2  angl07      6  itor07
+ H     2  dist08      1  angl08      3  itor08
+ H     2  dist09      1  angl09      8  itor09
+
+dist02         1.420178
+dist03         1.514604
+angl03       109.979154
+dist04         1.094947
+angl04       110.600997
+ptor04       -58.180637
+...
+```
+
+The methyl group is rotated by `ptor04` alone: its other two hydrogens are
+placed from the first one (`itor06`, `itor07`) and follow it.
+
+## Auditing Z-matrices from other programs
+
+```bash
+cantor --audit molden.zmat [renamed.zmat]
+```
+
+The Cartesian geometry is rebuilt from the Z-matrix, the molecular graph is
+built from that geometry, and the rows are classified and checked as they
+are. If a second file is given, the Z-matrix is rewritten there with the
+variable names of CANTOR. Two layouts are read:
+
+- the Gaussian layout, written by Gaussian, GaussView, Molden, Open Babel,
+  Chemcraft, and most other programs: each reference is followed by its
+  value, values may be given inline or as variables defined after the
+  matrix, and references may be row numbers or atom labels;
+- the ORCA layout (the internal-coordinate block of its output): the three
+  references come first, with 0 for none, and then the three values.
+
+Dummy atoms may be labeled `X`, `XX`, `Du`, `Q`, or `Bq`.
+
+## Exit status
+
+| Status | Meaning |
+|---:|---|
+| 0 | success |
+| 1 | wrong usage |
+| 2 | unreadable input |
+| 3 | the Z-matrix is not search-ready (it is still written, so that it can be inspected, unless the construction itself failed) |
+
+## Python interface
+
+Every object of the construction is also available from Python:
+
+```python
+import cantor
+
+xcc, symbols = cantor.read_xyz("butanol.xyz")
+mol = cantor.MolGraph(xcc, symbols)
+mol.calculate_connectivity()
+print(mol.rotatable_axes())          # rods with their bonds, atoms and ends
+
+zmat = cantor.ZMatrix(mol)
+zmat.build()
+for row in zmat.classify():          # one dict per row (atom indices from 0)
+    print(row["row"], row["refs"], row["kind"], row["central"])
+print(zmat.checks())                 # (valid, nonredundant, rigid)
+```
+
+## Cu## Current scope
+
+Most limitations arise from inferring chemical information from the
+geometry:
+
+- the molecular graph depends on `RHO_CONN` and on the covalent radii, and
+  distance criteria may fail for transition-metal complexes, unusual
+  coordination environments, weakly bound complexes, or strongly distorted
+  structures such as transition states; the connectivity, rings, and rods
+  printed in the output should be checked in such cases, and the radius of
+  individual elements can be changed in the parameter file (`RADIUS_X`);
+- `EPS_LIN` determines the rods: a C≡C fragment bent beyond the tolerance is
+  split into shorter rods;
+- the multiple-bond criterion is empirical and limited to carbon, nitrogen,
+  and oxygen.
+
+CANTOR builds and checks Z-matrices; it does not search conformations. It
+exposes internal rotations only: ring puckering is outside its scope, and
+different ring conformers must be supplied as separate structures.
+
+tation
+
+If you use CANTOR in your work, please cite:
+
+> A. Lema-Saavedra, M. Castiñeira Reis, D. Ferro-Costas, *Cantor: a program
+> for the automatic generation of search-ready Z-matrices with one torsion per
+> rotatable axis*, submitted to *Journal of Chemical Information and
+> Modeling* (2026).
+
+Please replace the provisional citation above with the final bibliographic
+information once the article is published.
+
+## License
+
+Distributed under the MIT License. See `LICENSE` for details.
+
+## Author
+
+David Ferro-Costas — Universidade de Santiago de Compostela  
+ORCID: 0000-0002-8365-4047