From 6c4eed79ad0bd4d9eda1b2c30ecc28256ff255a6 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 9 May 2025 15:11:34 -0400 Subject: [PATCH 1/3] update lammps class --- doc/source/scripts/gen_topologyparser_attrs.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/source/scripts/gen_topologyparser_attrs.py b/doc/source/scripts/gen_topologyparser_attrs.py index ebeefbe76..f458fa8a3 100755 --- a/doc/source/scripts/gen_topologyparser_attrs.py +++ b/doc/source/scripts/gen_topologyparser_attrs.py @@ -26,7 +26,7 @@ from MDAnalysisTests.topology.test_gro import TestGROParser from MDAnalysisTests.topology.test_gsd import TestGSDParser from MDAnalysisTests.topology.test_hoomdxml import TestHoomdXMLParser -from MDAnalysisTests.topology.test_lammpsdata import LammpsBase, TestDumpParser +from MDAnalysisTests.topology.test_lammpsdata import LammpsBase, TestDumpParserFull from MDAnalysisTests.topology.test_mmtf import TestMMTFParser from MDAnalysisTests.topology.test_mol2 import TestMOL2Base from MDAnalysisTests.topology.test_pdb import TestPDBParser @@ -61,7 +61,7 @@ TestTXYZParser, TestXPDBParser, XYZBase, - TestDumpParser, + TestDumpParserFull, ) From e25453bcc49712c3f6892096104044711352728d Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Mon, 14 Jul 2025 16:37:44 -0700 Subject: [PATCH 2/3] updated syrupy snapshots --- .../__snapshots__/test_gen_topologyparser_attrs.ambr | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/doc/source/scripts/tests/snapshot/__snapshots__/test_gen_topologyparser_attrs.ambr b/doc/source/scripts/tests/snapshot/__snapshots__/test_gen_topologyparser_attrs.ambr index 8b46763af..55f18b3a4 100644 --- a/doc/source/scripts/tests/snapshot/__snapshots__/test_gen_topologyparser_attrs.ambr +++ b/doc/source/scripts/tests/snapshot/__snapshots__/test_gen_topologyparser_attrs.ambr @@ -71,7 +71,7 @@ 'charge', 'charges', 'partial atomic charge', - ':ref:`DATA `, :ref:`DMS `, :ref:`GSD `, :ref:`MMTF `, :ref:`MOL2 `, :ref:`PDBQT `, :ref:`PQR `, :ref:`PSF `, :ref:`TOP, PRMTOP, PARM7 `, :ref:`TPR `, :ref:`XML `', + ':ref:`DATA `, :ref:`DMS `, :ref:`GSD `, :ref:`LAMMPSDUMP `, :ref:`MMTF `, :ref:`MOL2 `, :ref:`PDBQT `, :ref:`PQR `, :ref:`PSF `, :ref:`TOP, PRMTOP, PARM7 `, :ref:`TPR `, :ref:`XML `', ]), list([ 'chargegroup', @@ -101,7 +101,7 @@ 'element', 'elements', 'atom element', - ':ref:`IN, FHIAIMS `, :ref:`MOL2 `, :ref:`PDB, ENT `, :ref:`TPR `, :ref:`TXYZ, ARC `, :ref:`XYZ `', + ':ref:`IN, FHIAIMS `, :ref:`LAMMPSDUMP `, :ref:`MOL2 `, :ref:`PDB, ENT `, :ref:`TPR `, :ref:`TXYZ, ARC `, :ref:`XYZ `', ]), list([ 'epsilon', @@ -288,6 +288,7 @@ ':ref:`DATA `', ':ref:`DMS `', ':ref:`GSD `', + ':ref:`LAMMPSDUMP `', ':ref:`MMTF `', ':ref:`MOL2 `', ':ref:`PDBQT `', @@ -307,6 +308,7 @@ }), 'elements': set({ ':ref:`IN, FHIAIMS `', + ':ref:`LAMMPSDUMP `', ':ref:`MOL2 `', ':ref:`PDB, ENT `', ':ref:`TPR `', @@ -509,7 +511,7 @@ list([ ':ref:`LAMMPSDUMP `', 'LAMMPS ascii dump file', - 'masses, types', + 'charges, elements, masses, types', '', ]), list([ From 6f86217da1cafa1c770a3c5135b6ee9e84db1adf Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Mon, 14 Jul 2025 16:42:46 -0700 Subject: [PATCH 3/3] reformat to make pre-commit happy --- doc/source/scripts/gen_topologyparser_attrs.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/doc/source/scripts/gen_topologyparser_attrs.py b/doc/source/scripts/gen_topologyparser_attrs.py index f458fa8a3..323101776 100755 --- a/doc/source/scripts/gen_topologyparser_attrs.py +++ b/doc/source/scripts/gen_topologyparser_attrs.py @@ -26,7 +26,10 @@ from MDAnalysisTests.topology.test_gro import TestGROParser from MDAnalysisTests.topology.test_gsd import TestGSDParser from MDAnalysisTests.topology.test_hoomdxml import TestHoomdXMLParser -from MDAnalysisTests.topology.test_lammpsdata import LammpsBase, TestDumpParserFull +from MDAnalysisTests.topology.test_lammpsdata import ( + LammpsBase, + TestDumpParserFull, +) from MDAnalysisTests.topology.test_mmtf import TestMMTFParser from MDAnalysisTests.topology.test_mol2 import TestMOL2Base from MDAnalysisTests.topology.test_pdb import TestPDBParser