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Merged
merged 19 commits into from
Feb 20, 2025
Merged

Abins: explicit cache directory management #38620

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7568b00
Drop __init__ from AbinsAlgorithm
ajjackson Jan 9, 2025
ce8ba6c
Accept CacheDirectory user input to Abins (currently does nothing)
ajjackson Jan 9, 2025
257d368
Modify Abins test cleanup to take cache dir; update loader tests
ajjackson Jan 10, 2025
306f7d7
Update more tests for explicit cache dir
ajjackson Jan 13, 2025
9a2df85
Fix Abins Unit tests; revised cleanup function signature
ajjackson Jan 15, 2025
04581ca
Use explicit cache_directory variable in Abins algorithms
ajjackson Jan 15, 2025
f233f45
Ensure explicit cache_directory is used across Abins and tests
ajjackson Jan 15, 2025
24d9be9
More use of tmpdir on Abins tests
ajjackson Jan 17, 2025
ff9d56d
Rely entirely on tempfile to cleanup Abins tests
ajjackson Jan 17, 2025
8c4079f
More consistent attribute names
ajjackson Jan 17, 2025
32321ba
Make cache_directory argument mandatory
ajjackson Jan 17, 2025
031ca57
More consistent attribute names
ajjackson Jan 17, 2025
6981fcb
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jan 17, 2025
2afee74
Add CacheDirectory to Abins-1 doctest
ajjackson Jan 20, 2025
067bd9e
Fix Abins2D doctest (but a bit clunky)
ajjackson Jan 20, 2025
a772d3a
Add release note
ajjackson Jan 22, 2025
fcddc70
Doctests: default parameter for CacheDirectory seems to work!
ajjackson Feb 10, 2025
5e889bf
Rework defaultsave / cleanup logic for Abins doctests
ajjackson Feb 14, 2025
352943f
Further Abins doctest cleanup
ajjackson Feb 14, 2025
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33 changes: 22 additions & 11 deletions docs/source/algorithms/Abins-v1.rst
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Original file line number Diff line number Diff line change
Expand Up @@ -58,6 +58,16 @@ Usage

**Example - loading CASTEP phonon data:**

.. testsetup:: AbinsCastepSimple

from tempfile import TemporaryDirectory
from mantid.kernel import ConfigService

test_dir = TemporaryDirectory()

initial_defaultsave = ConfigService.getString("defaultsave.directory")
ConfigService.setString("defaultsave.directory", test_dir.name)

.. testcode:: AbinsCastepSimple

benzene_wrk = Abins(AbInitioProgram="CASTEP", VibrationalOrPhononFile="benzene.phonon",
Expand All @@ -77,15 +87,20 @@ Output:

.. testcleanup:: AbinsCastepSimple

import os
from mantid.kernel import ConfigService
ConfigService.setString("defaultsave.directory", initial_defaultsave)
test_dir.cleanup()

savedir = ConfigService.getString("defaultsave.directory")
**Example - loading CRYSTAL phonon data:**

os.remove(os.path.join(savedir, "benzene.hdf5"))
.. testsetup:: AbinsCrystalSimple

from tempfile import TemporaryDirectory
from mantid.kernel import ConfigService

**Example - loading CRYSTAL phonon data:**
test_dir = TemporaryDirectory()

initial_defaultsave = ConfigService.getString("defaultsave.directory")
ConfigService.setString("defaultsave.directory", test_dir.name)

.. testcode:: AbinsCrystalSimple

Expand All @@ -111,12 +126,8 @@ Output:

.. testcleanup:: AbinsCrystalSimple

import os
from mantid.kernel import ConfigService

savedir = ConfigService.getString("defaultsave.directory")

os.remove(os.path.join(savedir, "b3lyp.hdf5"))
test_dir.cleanup()
ConfigService.setString("defaultsave.directory", initial_defaultsave)

**Example - calling AbINS with more arguments:**

Expand Down
36 changes: 24 additions & 12 deletions docs/source/algorithms/Abins2D-v1.rst
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Original file line number Diff line number Diff line change
Expand Up @@ -56,6 +56,16 @@ Usage

A minimal example, relying heavily on default parameters:

.. testsetup:: Abins2DCastepSimple

from tempfile import TemporaryDirectory
from mantid.kernel import ConfigService

test_dir = TemporaryDirectory()

initial_defaultsave = ConfigService.getString("defaultsave.directory")
ConfigService.setString("defaultsave.directory", test_dir.name)

.. testcode:: Abins2DCastepSimple

benzene_wrk = Abins2D(AbInitioProgram="CASTEP", VibrationalOrPhononFile="benzene.phonon")
Expand All @@ -75,12 +85,8 @@ Output: (note that only the fundamental excitations are included)

.. testcleanup:: Abins2DCastepSimple

import os
from mantid.kernel import ConfigService

savedir = ConfigService.getString("defaultsave.directory")

os.remove(os.path.join(savedir, "benzene.hdf5"))
test_dir.cleanup()
ConfigService.setString("defaultsave.directory", initial_defaultsave)

**Example - using more arguments:**

Expand All @@ -92,6 +98,16 @@ weights can be added for a slight improvement to the predicted
spectrum. (If the spectrum is dominated by coherent scattering, this
approximation may not be the appropriate tool.)

.. testsetup:: Abins2DExplicitParameters

from tempfile import TemporaryDirectory
from mantid.kernel import ConfigService

test_dir = TemporaryDirectory()

initial_defaultsave = ConfigService.getString("defaultsave.directory")
ConfigService.setString("defaultsave.directory", test_dir.name)

.. testcode:: Abins2DExplicitParameters

wrk_verbose=Abins2D(AbInitioProgram="CASTEP", VibrationalOrPhononFile="benzene.phonon",
Expand All @@ -112,12 +128,8 @@ Output:

.. testcleanup:: Abins2DExplicitParameters

import os
from mantid.kernel import ConfigService

savedir = ConfigService.getString("defaultsave.directory")

os.remove(os.path.join(savedir, "benzene.hdf5"))
test_dir.cleanup()
ConfigService.setString("defaultsave.directory", initial_defaultsave)

.. categories::

Expand Down