From f9c6ca11b5f6bab69a881eee4423867af56c3e08 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Sat, 15 Jun 2024 09:30:36 +0200 Subject: [PATCH 01/18] skip observables contained in particle groups --- package/MDAnalysis/coordinates/H5MD.py | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index b8264f0339e..60654289224 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -207,6 +207,7 @@ :members: """ +import logging import numpy as np import MDAnalysis as mda @@ -230,6 +231,8 @@ class MockH5pyFile: else: HAS_H5PY = True +logger = logging.getLogger(__name__) + class H5MDReader(base.ReaderBase): r"""Reader for the H5MD format. @@ -675,8 +678,12 @@ def _copy_to_data(self): if 'observables' in self._file: for key in self._file['observables'].keys(): - self.ts.data[key] = self._file['observables'][key][ - 'value'][self._frame] + try: + self.ts.data[key] = self._file['observables'][key][ + 'value'][self._frame] + except KeyError: + logger.warning(f"Unable to read '{key}' from 'observables'") + # pulls 'time' and 'step' out of first available parent group for name, value in self._has.items(): From 078d1682247f6de5f18f2fd3d30ab71d14293b51 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Sat, 15 Jun 2024 09:52:04 +0200 Subject: [PATCH 02/18] format only relevant lines --- package/MDAnalysis/coordinates/H5MD.py | 13 ++++++++----- 1 file changed, 8 insertions(+), 5 deletions(-) diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index 60654289224..6fb4c6c6f70 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -676,13 +676,16 @@ def _read_frame(self, frame): def _copy_to_data(self): """assigns values to keys in data dictionary""" - if 'observables' in self._file: - for key in self._file['observables'].keys(): + if "observables" in self._file: + for key in self._file["observables"].keys(): try: - self.ts.data[key] = self._file['observables'][key][ - 'value'][self._frame] + self.ts.data[key] = self._file["observables"][key][ + "value" + ][self._frame] except KeyError: - logger.warning(f"Unable to read '{key}' from 'observables'") + logger.warning( + f"Unable to read '{key}' from 'observables'" + ) # pulls 'time' and 'step' out of first available parent group From c5d2db2e67217fbeaf1af90f054440a27a68d754 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Sat, 15 Jun 2024 09:58:20 +0200 Subject: [PATCH 03/18] remove whitespace --- package/MDAnalysis/coordinates/H5MD.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index 6fb4c6c6f70..c5315b980b0 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -686,7 +686,7 @@ def _copy_to_data(self): logger.warning( f"Unable to read '{key}' from 'observables'" ) - + # pulls 'time' and 'step' out of first available parent group for name, value in self._has.items(): From bbf4f2020eee5e349b2607e0ebdcf76f546e8451 Mon Sep 17 00:00:00 2001 From: Fabian Zills <46721498+PythonFZ@users.noreply.github.com> Date: Sat, 15 Jun 2024 17:57:39 +0200 Subject: [PATCH 04/18] Update AUTHORS --- package/AUTHORS | 1 + 1 file changed, 1 insertion(+) diff --git a/package/AUTHORS b/package/AUTHORS index fb5d5689468..571c282563d 100644 --- a/package/AUTHORS +++ b/package/AUTHORS @@ -240,6 +240,7 @@ Chronological list of authors - Sampurna Mukherjee - Leon Wehrhan - Valerij Talagayev + - Fabian Zills From bccda1c5572837b5c645a28b635b3f99b5421dac Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Sat, 15 Jun 2024 23:28:34 +0200 Subject: [PATCH 05/18] address comments --- package/MDAnalysis/coordinates/H5MD.py | 9 ++------- 1 file changed, 2 insertions(+), 7 deletions(-) diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index c5315b980b0..d31f24fb7bf 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -207,7 +207,7 @@ :members: """ -import logging +import contextlib import numpy as np import MDAnalysis as mda @@ -231,7 +231,6 @@ class MockH5pyFile: else: HAS_H5PY = True -logger = logging.getLogger(__name__) class H5MDReader(base.ReaderBase): @@ -678,14 +677,10 @@ def _copy_to_data(self): if "observables" in self._file: for key in self._file["observables"].keys(): - try: + with contextlib.suppress(KeyError): self.ts.data[key] = self._file["observables"][key][ "value" ][self._frame] - except KeyError: - logger.warning( - f"Unable to read '{key}' from 'observables'" - ) # pulls 'time' and 'step' out of first available parent group From b22869fa3a6b311b35770d5bd4b8a086e86f9585 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Sat, 15 Jun 2024 23:49:32 +0200 Subject: [PATCH 06/18] add test: open file --- .../MDAnalysisTests/coordinates/test_h5md.py | 19 +++++++++++++++++- testsuite/MDAnalysisTests/data/cu.h5 | Bin 0 -> 300528 bytes testsuite/MDAnalysisTests/datafiles.py | 2 ++ 3 files changed, 20 insertions(+), 1 deletion(-) create mode 100644 testsuite/MDAnalysisTests/data/cu.h5 diff --git a/testsuite/MDAnalysisTests/coordinates/test_h5md.py b/testsuite/MDAnalysisTests/coordinates/test_h5md.py index 7fcd9966842..f57ce3ec469 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_h5md.py +++ b/testsuite/MDAnalysisTests/coordinates/test_h5md.py @@ -7,11 +7,12 @@ from MDAnalysis.coordinates.H5MD import HAS_H5PY if HAS_H5PY: import h5py + from MDAnalysis.coordinates.H5MD import H5MDReader from MDAnalysis.exceptions import NoDataError from MDAnalysisTests import make_Universe from MDAnalysisTests.datafiles import (H5MD_xvf, TPR_xvf, TRR_xvf, COORDINATES_TOPOLOGY, - COORDINATES_H5MD) + COORDINATES_H5MD, H5MD_energy) from MDAnalysisTests.coordinates.base import (MultiframeReaderTest, BaseReference, BaseWriterTest, assert_timestep_almost_equal) @@ -894,3 +895,19 @@ def test_writer_no_h5py(self, Writer, outfile): u.atoms.n_atoms) as W: for ts in u.trajectory: W.write(universe) + +@pytest.mark.skipif(not HAS_H5PY, reason="h5py not installed") +class TestH5MDReaderWithObservables(object): + """Read H5MD file with 'observables/atoms/energy'.""" + + prec = 3 + ext = 'h5md' + + @pytest.fixture(scope='class') + def universe(self): + u = mda.Universe.empty(n_atoms=108, trajectory=True) + reader = H5MDReader(H5MD_energy, convert_units=True) + u.trajectory = reader + + def test_n_frames(self, universe): + assert len(universe.trajectory) == 20 diff --git a/testsuite/MDAnalysisTests/data/cu.h5 b/testsuite/MDAnalysisTests/data/cu.h5 new file mode 100644 index 0000000000000000000000000000000000000000..1669bf03eb4539d5f08090db1546c152362ea576 GIT binary patch literal 300528 zcmeFZ2|ShEw>WN&oFmhb;hb<%l&Pdr)ZUpZGA2Ad*PZ 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zaG0CY=m)nFig#Kc+OEaP{==WI_wHF_!R{5>f8H_aTKH7)3J$aJPYw9(qGm0OSMDZj>=uM!~KjfcO7odL#Su?c-pPIra~q@2s3`*Ni-( zfBOA;a(*E4&nIcyWsYkjeTx*f@zokZ^HVUE(2x(J^~7=|U)Ss}!s%OlXIj#3M*f{~ zvt(2;1LYIvcqF{oO2ceO;%C@?nWa zOXILH6mL@w+H$VSp!{8n^JIlrRs&8y`^Ed`H9^S#*IaVua2P}K5N>pSWWbH$-@|-& K#c*L{&;JMQ5xf)t literal 0 HcmV?d00001 diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index 0ca7e873940..83845ecce6c 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -77,6 +77,7 @@ "GRO_sameresid_diffresname", # Case where two residues share the same resid "PDB_xvf", "TPR_xvf", "TRR_xvf", # Gromacs coords/veloc/forces (cobrotoxin, OPLS-AA, Gromacs 4.5.5 tpr) "H5MD_xvf", # TPR_xvf + TRR_xvf converted to h5md format + "H5MD_energy", # H5MD trajectory with observables/atoms/energy "XVG_BZ2", # Compressed xvg file about cobrotoxin "PDB_xlserial", "TPR400", "TPR402", "TPR403", "TPR404", "TPR405", "TPR406", "TPR407", @@ -372,6 +373,7 @@ TPR_xvf = (_data_ref / 'cobrotoxin.tpr').as_posix() TRR_xvf = (_data_ref / 'cobrotoxin.trr').as_posix() H5MD_xvf = (_data_ref / 'cobrotoxin.h5md').as_posix() +H5MD_energy = (_data_ref / 'cu.h5').as_posix() XVG_BZ2 = (_data_ref / 'cobrotoxin_protein_forces.xvg.bz2').as_posix() XPDB_small = (_data_ref / '5digitResid.pdb').as_posix() From e9b4353bc8471d61be9cabf19324977f5bdf34dc Mon Sep 17 00:00:00 2001 From: Fabian Zills <46721498+PythonFZ@users.noreply.github.com> Date: Sun, 16 Jun 2024 00:46:49 +0200 Subject: [PATCH 07/18] Return Universe --- testsuite/MDAnalysisTests/coordinates/test_h5md.py | 1 + 1 file changed, 1 insertion(+) diff --git a/testsuite/MDAnalysisTests/coordinates/test_h5md.py b/testsuite/MDAnalysisTests/coordinates/test_h5md.py index f57ce3ec469..c4a5582d37e 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_h5md.py +++ b/testsuite/MDAnalysisTests/coordinates/test_h5md.py @@ -908,6 +908,7 @@ def universe(self): u = mda.Universe.empty(n_atoms=108, trajectory=True) reader = H5MDReader(H5MD_energy, convert_units=True) u.trajectory = reader + return u def test_n_frames(self, universe): assert len(universe.trajectory) == 20 From e86e475347fd041e2a03d0e31ebc18bb8bf740dc Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Sun, 16 Jun 2024 10:19:39 +0200 Subject: [PATCH 08/18] move tested method into the scope of the test --- testsuite/MDAnalysisTests/coordinates/test_h5md.py | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/testsuite/MDAnalysisTests/coordinates/test_h5md.py b/testsuite/MDAnalysisTests/coordinates/test_h5md.py index c4a5582d37e..7ce3df06343 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_h5md.py +++ b/testsuite/MDAnalysisTests/coordinates/test_h5md.py @@ -904,11 +904,13 @@ class TestH5MDReaderWithObservables(object): ext = 'h5md' @pytest.fixture(scope='class') - def universe(self): + + def test_via_create_universe(self): + """Create a Universe from an H5MD file with observables. + + The reader will ignore the 'observables/atoms/energy'. + """ u = mda.Universe.empty(n_atoms=108, trajectory=True) reader = H5MDReader(H5MD_energy, convert_units=True) u.trajectory = reader - return u - - def test_n_frames(self, universe): - assert len(universe.trajectory) == 20 + assert len(u.trajectory) == 20 From 7d5eb1c475f027e04bc95f76a7fec235090b4563 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Sun, 16 Jun 2024 10:22:39 +0200 Subject: [PATCH 09/18] update CHANGELOG --- package/CHANGELOG | 2 ++ 1 file changed, 2 insertions(+) diff --git a/package/CHANGELOG b/package/CHANGELOG index 51ed2b16c4e..b1cddb8866e 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -43,6 +43,8 @@ Fixes * Fix doctest errors of lib/picklable_file_io.py (Issue #3925, PR #4371) * Fix deploy action to use the correct version of the pypi upload action. * Fix groups.py doctests using sphinx directives (Issue #3925, PR #4374) + * Do not raise an Error reading H5MD files with datasets like + `observables//` (part of Issue #4598, PR #4615) Enhancements * Added a tqdm progress bar for `MDAnalysis.analysis.pca.PCA.transform()` From 19035f5c6af15913c62023200058122dcc6f0527 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Sun, 16 Jun 2024 10:23:17 +0200 Subject: [PATCH 10/18] fix order --- package/CHANGELOG | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index b1cddb8866e..dd0ae282bae 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -22,6 +22,8 @@ The rules for this file: * 2.8.0 Fixes + * Do not raise an Error reading H5MD files with datasets like + `observables//` (part of Issue #4598, PR #4615) * Fix PSFParser error when encoutering string-like resids * (Issue #2053, Issue #4189 PR #4582) * Fix `MDAnalysis.analysis.align.AlignTraj` not accepting writer kwargs @@ -43,8 +45,6 @@ Fixes * Fix doctest errors of lib/picklable_file_io.py (Issue #3925, PR #4371) * Fix deploy action to use the correct version of the pypi upload action. * Fix groups.py doctests using sphinx directives (Issue #3925, PR #4374) - * Do not raise an Error reading H5MD files with datasets like - `observables//` (part of Issue #4598, PR #4615) Enhancements * Added a tqdm progress bar for `MDAnalysis.analysis.pca.PCA.transform()` From 87b23d7d3cb4368bb2f6a6b44bb7aa3d97605c88 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Sun, 16 Jun 2024 10:23:53 +0200 Subject: [PATCH 11/18] add GitHub username --- package/CHANGELOG | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index dd0ae282bae..00d4afea5d2 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -17,7 +17,7 @@ The rules for this file: ??/??/?? IAlibay, HeetVekariya, marinegor, lilyminium, RMeli, ljwoods2, aditya292002, pstaerk, PicoCentauri, BFedder, tyler.je.reddy, SampurnaM, leonwehrhan, kainszs, orionarcher, - yuxuanzhuang + yuxuanzhuang, PythonFZ * 2.8.0 From 1cfedf4d7ce1edd06ac01662a5c1ac2afa6b5b30 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Mon, 17 Jun 2024 11:06:19 +0200 Subject: [PATCH 12/18] address comments --- testsuite/MDAnalysisTests/coordinates/test_h5md.py | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/testsuite/MDAnalysisTests/coordinates/test_h5md.py b/testsuite/MDAnalysisTests/coordinates/test_h5md.py index 7ce3df06343..e9c4ffda10b 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_h5md.py +++ b/testsuite/MDAnalysisTests/coordinates/test_h5md.py @@ -903,14 +903,13 @@ class TestH5MDReaderWithObservables(object): prec = 3 ext = 'h5md' - @pytest.fixture(scope='class') - def test_via_create_universe(self): - """Create a Universe from an H5MD file with observables. + def test_read_h5md_issue4598(self): + """Read a H5MD file with observables. The reader will ignore the 'observables/atoms/energy'. """ - u = mda.Universe.empty(n_atoms=108, trajectory=True) - reader = H5MDReader(H5MD_energy, convert_units=True) - u.trajectory = reader - assert len(u.trajectory) == 20 + try: + _ = H5MDReader(H5MD_energy, convert_units=True) + except KeyError: + pytest.fail("Could not read H5MD file with observables.") From de7e7bae2ad3f54a22817b20ee2f5a640bde645c Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Tue, 18 Jun 2024 11:09:27 +0200 Subject: [PATCH 13/18] lint --- package/MDAnalysis/coordinates/H5MD.py | 1 - 1 file changed, 1 deletion(-) diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index d31f24fb7bf..05755fa8faf 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -232,7 +232,6 @@ class MockH5pyFile: HAS_H5PY = True - class H5MDReader(base.ReaderBase): r"""Reader for the H5MD format. From 757f850e9775614ea5e08aff77ced07485044263 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Tue, 18 Jun 2024 11:14:30 +0200 Subject: [PATCH 14/18] address comments --- package/MDAnalysis/coordinates/H5MD.py | 24 ++++++++++++++----- .../MDAnalysisTests/coordinates/test_h5md.py | 10 ++++---- 2 files changed, 24 insertions(+), 10 deletions(-) diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index 05755fa8faf..08e1b724442 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -207,7 +207,7 @@ :members: """ -import contextlib +import warnings import numpy as np import MDAnalysis as mda @@ -676,11 +676,23 @@ def _copy_to_data(self): if "observables" in self._file: for key in self._file["observables"].keys(): - with contextlib.suppress(KeyError): - self.ts.data[key] = self._file["observables"][key][ - "value" - ][self._frame] - + try: + # if has value as subkey read directly into data + if "value" in self._file["observables"][key]: + self.ts.data[key] = self._file["observables"][key][ + "value" + ][self._frame] + # if value is not a subkey, read dict of subkeys + else: + for subkey in self._file["observables"][key].keys(): + self.ts.data[key + "/" + subkey] = self._file["observables"][key][ + subkey + ]["value"][self._frame] + except KeyError: + warnings.warn( + f"Could not read {key} from observables group. " + "Possibly not a legal H5MD observable specification." + ) # pulls 'time' and 'step' out of first available parent group for name, value in self._has.items(): diff --git a/testsuite/MDAnalysisTests/coordinates/test_h5md.py b/testsuite/MDAnalysisTests/coordinates/test_h5md.py index e9c4ffda10b..8cc8206164f 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_h5md.py +++ b/testsuite/MDAnalysisTests/coordinates/test_h5md.py @@ -909,7 +909,9 @@ def test_read_h5md_issue4598(self): The reader will ignore the 'observables/atoms/energy'. """ - try: - _ = H5MDReader(H5MD_energy, convert_units=True) - except KeyError: - pytest.fail("Could not read H5MD file with observables.") + + u = mda.Universe.empty(n_atoms=108, trajectory=True) + reader = H5MDReader(H5MD_energy) + u.trajectory = reader + for ts in u.trajectory: + assert "atoms/energy" in ts.data From 1d1b3df960f48a0b493794346c45f2a08440d2dd Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Mon, 24 Jun 2024 21:26:46 -0400 Subject: [PATCH 15/18] rename file --- testsuite/MDAnalysisTests/data/{cu.h5 => cu.h5md} | Bin testsuite/MDAnalysisTests/datafiles.py | 2 +- 2 files changed, 1 insertion(+), 1 deletion(-) rename testsuite/MDAnalysisTests/data/{cu.h5 => cu.h5md} (100%) diff --git a/testsuite/MDAnalysisTests/data/cu.h5 b/testsuite/MDAnalysisTests/data/cu.h5md similarity index 100% rename from testsuite/MDAnalysisTests/data/cu.h5 rename to testsuite/MDAnalysisTests/data/cu.h5md diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index 83845ecce6c..7619375a13b 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -373,7 +373,7 @@ TPR_xvf = (_data_ref / 'cobrotoxin.tpr').as_posix() TRR_xvf = (_data_ref / 'cobrotoxin.trr').as_posix() H5MD_xvf = (_data_ref / 'cobrotoxin.h5md').as_posix() -H5MD_energy = (_data_ref / 'cu.h5').as_posix() +H5MD_energy = (_data_ref / 'cu.h5md').as_posix() XVG_BZ2 = (_data_ref / 'cobrotoxin_protein_forces.xvg.bz2').as_posix() XPDB_small = (_data_ref / '5digitResid.pdb').as_posix() From 3ae0f26d22519f3d702e1b78dfd700954c4c4767 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Mon, 24 Jun 2024 21:30:45 -0400 Subject: [PATCH 16/18] line length --- package/MDAnalysis/coordinates/H5MD.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index 08e1b724442..9fa566def0d 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -685,14 +685,14 @@ def _copy_to_data(self): # if value is not a subkey, read dict of subkeys else: for subkey in self._file["observables"][key].keys(): - self.ts.data[key + "/" + subkey] = self._file["observables"][key][ - subkey - ]["value"][self._frame] + self.ts.data[key + "/" + subkey] = self._file[ + "observables" + ][key][subkey]["value"][self._frame] except KeyError: warnings.warn( f"Could not read {key} from observables group. " "Possibly not a legal H5MD observable specification." - ) + ) # pulls 'time' and 'step' out of first available parent group for name, value in self._has.items(): From 225a7aae39168c0409cf64c3e315d6cb520d49b8 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Mon, 24 Jun 2024 21:33:42 -0400 Subject: [PATCH 17/18] format --- .../MDAnalysisTests/coordinates/test_h5md.py | 21 ++++++++++++------- testsuite/MDAnalysisTests/datafiles.py | 2 +- 2 files changed, 15 insertions(+), 8 deletions(-) diff --git a/testsuite/MDAnalysisTests/coordinates/test_h5md.py b/testsuite/MDAnalysisTests/coordinates/test_h5md.py index 8cc8206164f..42f4b9ecdc3 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_h5md.py +++ b/testsuite/MDAnalysisTests/coordinates/test_h5md.py @@ -5,17 +5,24 @@ import os import MDAnalysis as mda from MDAnalysis.coordinates.H5MD import HAS_H5PY + if HAS_H5PY: import h5py from MDAnalysis.coordinates.H5MD import H5MDReader from MDAnalysis.exceptions import NoDataError -from MDAnalysisTests import make_Universe -from MDAnalysisTests.datafiles import (H5MD_xvf, TPR_xvf, TRR_xvf, - COORDINATES_TOPOLOGY, - COORDINATES_H5MD, H5MD_energy) -from MDAnalysisTests.coordinates.base import (MultiframeReaderTest, - BaseReference, BaseWriterTest, - assert_timestep_almost_equal) +from MDAnalysisTests.datafiles import ( + H5MD_xvf, + TPR_xvf, + TRR_xvf, + COORDINATES_TOPOLOGY, + COORDINATES_H5MD, + H5MD_energy, +) +from MDAnalysisTests.coordinates.base import ( + MultiframeReaderTest, + BaseReference, + BaseWriterTest, +) @pytest.mark.skipif(not HAS_H5PY, reason="h5py not installed") diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index 496fbb5eac9..b08102359ec 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -77,7 +77,7 @@ "GRO_sameresid_diffresname", # Case where two residues share the same resid "PDB_xvf", "TPR_xvf", "TRR_xvf", # Gromacs coords/veloc/forces (cobrotoxin, OPLS-AA, Gromacs 4.5.5 tpr) "H5MD_xvf", # TPR_xvf + TRR_xvf converted to h5md format - "H5MD_energy", # H5MD trajectory with observables/atoms/energy + "H5MD_energy", # H5MD trajectory with observables/atoms/energy "XVG_BZ2", # Compressed xvg file about cobrotoxin "PDB_xlserial", "TPR400", "TPR402", "TPR403", "TPR404", "TPR405", "TPR406", "TPR407", From 6faa14d9a3801523e2c38e31d321727f8bdcdaf5 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Mon, 24 Jun 2024 21:35:42 -0400 Subject: [PATCH 18/18] white space --- testsuite/MDAnalysisTests/coordinates/test_h5md.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/testsuite/MDAnalysisTests/coordinates/test_h5md.py b/testsuite/MDAnalysisTests/coordinates/test_h5md.py index 42f4b9ecdc3..a000c6a7ddb 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_h5md.py +++ b/testsuite/MDAnalysisTests/coordinates/test_h5md.py @@ -903,6 +903,7 @@ def test_writer_no_h5py(self, Writer, outfile): for ts in u.trajectory: W.write(universe) + @pytest.mark.skipif(not HAS_H5PY, reason="h5py not installed") class TestH5MDReaderWithObservables(object): """Read H5MD file with 'observables/atoms/energy'.""" @@ -910,10 +911,9 @@ class TestH5MDReaderWithObservables(object): prec = 3 ext = 'h5md' - def test_read_h5md_issue4598(self): """Read a H5MD file with observables. - + The reader will ignore the 'observables/atoms/energy'. """