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Fix logger warning when parsing amber14ff #4

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Merged
emerbitz merged 4 commits into from
Dec 19, 2025
Merged

Fix logger warning when parsing amber14ff #4

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367f3c8
add bond order for CX atom type
emerbitz Dec 19, 2025
49753cc
add test for baz
emerbitz Dec 19, 2025
39f6c23
add baz.top and amber14sbff as testfiles
emerbitz Dec 19, 2025
3abef75
increase version to 0.0.2
emerbitz Dec 19, 2025
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2 changes: 1 addition & 1 deletion pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"

[project]
name = "gmxtop"
version = "0.0.1"
version = "0.0.2"
description = "Read and write GROMACS topology files and alter associated force fields parameters."
license-files = ["LICEN[CS]E*"]
authors = [{ name = "graeter-group"}]
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1 change: 1 addition & 0 deletions src/gmxtop/constants.py
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Expand Up @@ -197,6 +197,7 @@
"N3": 4,
"P": 4,
"SO": 4,
"CX": 4,
}

AA3 = [
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20 changes: 20 additions & 0 deletions tests/test_files/assets/amber14sb.ff/Makefile.am
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Original file line number Diff line number Diff line change
@@ -0,0 +1,20 @@
## Process this file with automake to produce Makefile.in
#
# Don't edit - this file is generated automatically from Makefile.am
#
topoldir = ${pkgdatadir}/top/amber14sb.ff

topol_DATA = \
aminoacids.arn aminoacids.vsd \
aminoacids.c.tdb atomtypes.atp ffnonbonded.itp \
aminoacids.hdb forcefield.doc dna.rtp dna.r2b dna.arn dna.hdb \
aminoacids.n.tdb forcefield.itp rna.rtp rna.r2b rna.arn rna.hdb \
aminoacids.r2b ffbonded.itp tip3p.itp urea.itp \
aminoacids.rtp ions.itp tip4p.itp \
tip4pew.itp tip5p.itp watermodels.dat gbsa.itp \
spc.itp spce.itp

EXTRA_DIST = ${topol_DATA}

CLEANFILES = *~ \\\#*

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