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Next release #166

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merged 89 commits into from
Nov 21, 2024
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0f4d2eb
Update readthedocs config
PhilippRue Nov 13, 2023
65d3930
Update readthedocs settings
PhilippRue Nov 13, 2023
857abb7
Small fixes
dantogni Nov 20, 2023
2934630
Add feature to write kkrflex_rimpshift file
PhilippRue Nov 22, 2023
9775bcf
Minor change to kkrflex_rimpshift docstring
PhilippRue Nov 22, 2023
72e6460
Expose rimpshipt to kkrimp_dos workchain
PhilippRue Nov 27, 2023
7ce6bec
Add forgotten setting of rimpshift to input port
PhilippRue Nov 28, 2023
0ac4137
Bugfix parse Jij's for CPA without SOC
PhilippRue Nov 29, 2023
014413b
Add tools to prepare for STM-like scanning of additional positions
PhilippRue Nov 30, 2023
38b5466
Fix unit of r_offset
PhilippRue Nov 30, 2023
90107a0
Remove starting offset
PhilippRue Nov 30, 2023
aa8b5c1
Fix alatbasis in jij workchain
PhilippRue Nov 30, 2023
97a9942
Minor bugfix
PhilippRue Dec 5, 2023
9cc6b32
Improvement of combine_imps workflow. Fix combine LDAU settings
dantogni Dec 9, 2023
4b4a10f
Adding combine_imp_wc entry point
dantogni Dec 13, 2023
37bc7f1
Bump pre-commit from 3.5.0 to 3.6.2
dependabot[bot] Feb 19, 2024
c9e1483
Bump pylint from 3.0.2 to 3.1.0
dependabot[bot] Feb 26, 2024
030fefe
Deactivate parsing of interpolated DOS files if no data is in there.
PhilippRue Feb 29, 2024
eaf9a4c
First commit of the new STM workchain
Raff-physics Mar 8, 2024
668fb36
Updated file for initializing the new Workchain
Raff-physics Mar 8, 2024
3e19db6
Adding convergence check for ldaupot rms in kkr_imp_sub.wc + ldau too…
dantogni Mar 14, 2024
3a5e5e3
Merge branch 'develop' of https://github.com/JuDFTteam/aiida-kkr into…
dantogni Mar 14, 2024
4ef825c
Merge branch 'develop' of https://github.com/JuDFTteam/aiida-kkr into…
Raff-physics Mar 28, 2024
aab7c9a
Working STM workflow
Raff-physics Apr 3, 2024
e6e257f
Small fixes, and semantic adjustments
Raff-physics Apr 3, 2024
55558f5
Update pyproject.toml
Raff-physics Apr 12, 2024
b8d6315
Update pyproject.toml
Raff-physics Apr 12, 2024
c5c07e4
Update test_entrypoints.py
Raff-physics Apr 12, 2024
845a75e
Solved a problem in kkr_imp_sub, for which the workflow would stop if…
Raff-physics Apr 17, 2024
414cb04
Merge branch 'develop' of https://github.com/JuDFTteam/aiida-kkr into…
Raff-physics Apr 17, 2024
5d29c70
latest version of the STM wokrflow, now able to run calculatios ona 2…
Raff-physics Apr 18, 2024
a5cf84c
This push contains the lastest version of the STM workflow (now kkr_S…
Raff-physics Apr 23, 2024
cd8eadd
new functions in tools_STM for visualization
Raff-physics Apr 23, 2024
deeb2f8
Fixing parse_impdosfile array names for lmdos + pre-commit fixes
dantogni May 3, 2024
0118b47
Bugfix combine imps workflow after update to aiida v2
PhilippRue May 10, 2024
e591719
Pre-commit fixes
PhilippRue May 10, 2024
792fac1
Some borken dependencies in the kkr_STM_wc have been fixed
Raff-physics May 13, 2024
2b51d09
kkr_STM_wc with BdG
Raff-physics May 23, 2024
906017e
BdG for the kkr_STM worchain, and robustness improvement for the STM_…
Raff-physics May 23, 2024
0f99474
Merge branch 'develop' of https://github.com/JuDFTteam/aiida-kkr into…
Raff-physics May 23, 2024
4156f33
Merge branch 'develop' into bugfix_combine_imps
PhilippRue May 29, 2024
b42436d
Undo changes in merge to STM tool (development done in separate branch)
PhilippRue May 29, 2024
b5f1e4c
Merge pull request #155 from JuDFTteam/bugfix_combine_imps
PhilippRue May 29, 2024
8fc9b34
Merge remote-tracking branch 'origin/master' into develop
PhilippRue May 29, 2024
ec495f0
Solved some unmerged conflicts that prevented the use of the previous…
Raff-physics Jun 6, 2024
ff48ed1
Small bugfix
PhilippRue Jun 17, 2024
4192c3f
adding kkr_params_overzrite input in kkr_scf_wc
dantogni Jun 17, 2024
1ee56bb
Exposing settings_LDAU input in kkr_imp_wc + imp_BdG workflow improve…
dantogni Jun 28, 2024
11b3ed1
Adding lmdos outputs nodes in imp_BdG wc + small fixes in results out…
dantogni Jul 8, 2024
b879b22
Adding settings_LDAU input in kkr_imp_wc
dantogni Jul 16, 2024
327140c
base.links.get_incoming instead of get.comming
MRHemmati Jul 18, 2024
40d8fa4
Improvements to stability
PhilippRue Oct 2, 2024
04b29cd
Pre-commit fixes
PhilippRue Oct 2, 2024
5b741c6
add shapefun_overwrite input to voro calc
dantogni Oct 8, 2024
19bc1c9
Merge branch 'develop' of https://github.com/JuDFTteam/aiida-kkr into…
dantogni Oct 8, 2024
19e728a
Extend parse_Jij function compatibility
dantogni Oct 8, 2024
27616f7
Add example notebook combining Jij extraction and spin dynamics simul…
PhilippRue Nov 11, 2024
cf2b57c
Update decimation workchain
PhilippRue Nov 15, 2024
f6abcf1
Merge pull request #151 from JuDFTteam/dependabot/pip/develop/pre-com…
PhilippRue Nov 15, 2024
33c356d
Merge pull request #152 from JuDFTteam/dependabot/pip/develop/pylint-…
PhilippRue Nov 15, 2024
de83ddc
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Nov 15, 2024
620cc4c
Update ci.yml
PhilippRue Nov 15, 2024
4d33c2c
Update github actions
PhilippRue Nov 18, 2024
fc98f34
Fix pylint checks for decimation workflow
PhilippRue Nov 18, 2024
d0cb33b
Update developer guide
PhilippRue Nov 20, 2024
bd38be8
Try updating aiida-testing (renamed aiida-test-cache), maybe needs ai…
PhilippRue Nov 20, 2024
fb57239
Downgrade aiida-core to v2.2.2 to fix caching
PhilippRue Nov 20, 2024
28662e0
Fixes tests with caching for KkrCalculation and VoronoiCalculation
PhilippRue Nov 20, 2024
a65b13e
Reactivate KKRimp caching test and minor cleanups
PhilippRue Nov 20, 2024
9a2c0db
Update developer guide
PhilippRue Nov 20, 2024
eb18b6c
Update yapf, pre-commit, MakrupSafe and pylint dependencies
PhilippRue Nov 20, 2024
bbcd765
pylint fixes
PhilippRue Nov 20, 2024
f3621b1
Update vorostart tests with new caching files
PhilippRue Nov 20, 2024
e8466ef
Update tests for bs, dos and gf_writeout workchains
PhilippRue Nov 20, 2024
68dc4a0
activate scf test
PhilippRue Nov 20, 2024
33655e7
update eos test
PhilippRue Nov 20, 2024
5f44eb2
update decimation tests
PhilippRue Nov 20, 2024
e5472d4
update kkrimp workflow tests
PhilippRue Nov 21, 2024
769220f
Activate all test that should work (with the proper aiida-test-cache …
PhilippRue Nov 21, 2024
391697d
use aiida-test-cache as dependency for CI
PhilippRue Nov 21, 2024
9fc9e18
Merge remote-tracking branch 'origin/master' into update_tests
PhilippRue Nov 21, 2024
ce9414c
Fix SyntaxWarning
PhilippRue Nov 21, 2024
07fcc3d
homogenize ci and cd actions
PhilippRue Nov 21, 2024
335aa03
update README with checklist how to create a release
PhilippRue Nov 21, 2024
29fb18c
add pull request template for releases
PhilippRue Nov 21, 2024
e367d69
Merge pull request #165 from JuDFTteam/update_tests
PhilippRue Nov 21, 2024
4128ab0
bump version number to v2.2.0
PhilippRue Nov 21, 2024
9e53278
Remove direct dependency from pyptoject.toml (gets rejected by pypi o…
PhilippRue Nov 21, 2024
3144c3a
bump version number to v2.2.1
PhilippRue Nov 21, 2024
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Downgrade aiida-core to v2.2.2 to fix caching
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PhilippRue committed Nov 20, 2024
commit fb572390224a49e2a7fdff4efbb1482e18604fa4
3 changes: 1 addition & 2 deletions .github/workflows/ci.yml
Original file line number Diff line number Diff line change
@@ -88,7 +88,7 @@ jobs:
fail-fast: false
matrix:
python-version: ["3.10", "3.11", "3.12"]
aiida: [{version: 'aiida-core==2.6.3', name: '2.6.3'}]
aiida: [{version: 'aiida-core==2.2.2', name: '2.2.2'}]
masci-tools: [{version: 'git+https://github.com/JuDFTteam/masci-tools.git@develop', name: '-masci-develop'}]
allowed-to-fail: [false]

@@ -137,7 +137,6 @@ jobs:
- name: Install aiida-kkr
run: |
pip install ${{ matrix.aiida.version }} ${{ matrix.masci-tools.version }}
pip install git+https://github.com/JuDFTteam/aiida-testing.git@4ddb0e48a8a720e8fca5f8d09576c5aff8c36dbf
pip install .[testing]
pip install reentry
reentry scan
3 changes: 2 additions & 1 deletion pyproject.toml
Original file line number Diff line number Diff line change
@@ -71,7 +71,8 @@ testing = [
"pytest-mpl >= 0.10",
"pytest-timeout >= 1.3.3",
"pytest-regressions >= 1.0",
"MarkupSafe < 2.2.0"
"MarkupSafe < 2.2.0",
"aiida-test-cache"
]
docs = [
"Sphinx >= 1.8.2",
3 changes: 3 additions & 0 deletions tests/.aiida-testing-config.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,3 @@
archive_cache:
ignore:
calcjob_inputs: ['code'] #List of link labels of inputs to ignore in the aiida hash
114 changes: 57 additions & 57 deletions tests/calculations/test_vorocalc.py
Original file line number Diff line number Diff line change
@@ -3,10 +3,10 @@
from builtins import object
import pytest
import pathlib
# from aiida.manage.tests.pytest_fixtures import clear_database, clear_database_after_test, clear_database_before_test
from aiida.manage.tests.pytest_fixtures import clear_database, clear_database_after_test, clear_database_before_test
# from aiida_testing.export_cache._fixtures import run_with_cache, export_cache, load_cache, hash_code_by_entrypoint, absolute_archive_path

from aiida.tools.pytest_fixtures import *
# from aiida.tools.pytest_fixtures import *

from aiida_test_cache.archive_cache import enable_archive_cache, liberal_hash
from aiida.engine import run_get_node
@@ -51,61 +51,61 @@ def test_voronoi_dry_run(aiida_profile, voronoi_local_code):
run(builder)


# def test_voronoi_cached(aiida_profile_clean, voronoi_local_code, enable_archive_cache):
# """
# simple Cu noSOC, FP, lmax2 full example
# """
# import numpy as np
# from masci_tools.io.kkr_params import kkrparams
# from aiida.orm import Code, Dict, StructureData
# from aiida_kkr.calculations.voro import VoronoiCalculation

# # create StructureData instance for Cu
# alat = 3.61 # lattice constant in Angstroem
# bravais = [[0.5 * alat, 0.5 * alat, 0.0], [0.5 * alat, 0.0, 0.5 * alat],
# [0.0, 0.5 * alat, 0.5 * alat]] # Bravais matrix in Ang. units
# structure = StructureData(cell=np.round(bravais, 3))
# structure.append_atom(position=[0, 0, 0], symbols='Cu')

# # create Dict input node using kkrparams class from masci-tools
# kkr_params = kkrparams(params_type='voronoi')
# kkr_params.set_multiple_values(LMAX=2, NSPIN=1, RCLUSTZ=2.3)
# parameters = Dict({k: v for k, v in kkr_params.items() if v})

# # computer options
# options = {'resources': {'num_machines': 1, 'tot_num_mpiprocs': 1}, 'queue_name': queuename}

# # set up builder
# builder = VoronoiCalculation.get_builder()
# builder.code = voronoi_local_code
# builder.metadata.options = options
# builder.parameters = parameters
# builder.structure = structure
# # now run calculation or use cached result
# print('data_dir:', data_dir)

# with enable_archive_cache(data_dir/'voronoi_cached.aiida'):
# out, node = run_get_node(builder)
# # out, node = run_with_cache(builder, data_dir=data_dir)
# # check output
# print('out, node:', out, node)
# print('cache_source:', node.get_cache_source())
# print('hash', node.get_hash())
# print('_get_objects_to_hash', node._get_objects_to_hash())
# print('ignored attributes:', node._hash_ignored_attributes)
# print('===== code =====')
# print('hash:', voronoi_local_code.get_hash())
# print('objects to hash:', voronoi_local_code._get_objects_to_hash())
# print('ignored attributes:', voronoi_local_code._hash_ignored_attributes)
# print('===== structure =====')
# print('structure hash:', structure.get_hash())
# print('objects to hash:', structure._get_objects_to_hash())
# print('ignored attributes:', structure._hash_ignored_attributes)
# print('===== parameters =====')
# print('hash:', parameters.get_hash())
# print('objects to hash:', parameters._get_objects_to_hash())
# print('ignored attributes:', parameters._hash_ignored_attributes)
# assert node.get_cache_source() is not None
def test_voronoi_cached(aiida_profile_clean, voronoi_local_code, enable_archive_cache):
"""
simple Cu noSOC, FP, lmax2 full example
"""
import numpy as np
from masci_tools.io.kkr_params import kkrparams
from aiida.orm import Code, Dict, StructureData
from aiida_kkr.calculations.voro import VoronoiCalculation

# create StructureData instance for Cu
alat = 3.61 # lattice constant in Angstroem
bravais = [[0.5 * alat, 0.5 * alat, 0.0], [0.5 * alat, 0.0, 0.5 * alat],
[0.0, 0.5 * alat, 0.5 * alat]] # Bravais matrix in Ang. units
structure = StructureData(cell=np.round(bravais, 3))
structure.append_atom(position=[0, 0, 0], symbols='Cu')

# create Dict input node using kkrparams class from masci-tools
kkr_params = kkrparams(params_type='voronoi')
kkr_params.set_multiple_values(LMAX=2, NSPIN=1, RCLUSTZ=2.3)
parameters = Dict({k: v for k, v in kkr_params.items() if v})

# computer options
options = {'resources': {'num_machines': 1, 'tot_num_mpiprocs': 1}, 'queue_name': queuename}

# set up builder
builder = VoronoiCalculation.get_builder()
builder.code = voronoi_local_code
builder.metadata.options = options
builder.parameters = parameters
builder.structure = structure
# now run calculation or use cached result
print('data_dir:', data_dir)

with enable_archive_cache(data_dir / 'voronoi_cached.aiida'):
out, node = run_get_node(builder)
# out, node = run_with_cache(builder, data_dir=data_dir)
# check output
print('out, node:', out, node)
print('cache_source:', node.get_cache_source())
print('hash', node.get_hash())
print('_get_objects_to_hash', node._get_objects_to_hash())
print('ignored attributes:', node._hash_ignored_attributes)
print('===== code =====')
print('hash:', voronoi_local_code.get_hash())
print('objects to hash:', voronoi_local_code._get_objects_to_hash())
print('ignored attributes:', voronoi_local_code._hash_ignored_attributes)
print('===== structure =====')
print('structure hash:', structure.get_hash())
print('objects to hash:', structure._get_objects_to_hash())
print('ignored attributes:', structure._hash_ignored_attributes)
print('===== parameters =====')
print('hash:', parameters.get_hash())
print('objects to hash:', parameters._get_objects_to_hash())
print('ignored attributes:', parameters._hash_ignored_attributes)
assert node.get_cache_source() is not None


def test_voronoi_after_kkr(aiida_profile_clean, voronoi_local_code, enable_archive_cache, nopytest=False):
15 changes: 8 additions & 7 deletions tests/conftest.py
Original file line number Diff line number Diff line change
@@ -13,13 +13,14 @@
# from aiida.tools.pytest_fixtures import *
import aiida_kkr

# pytest_plugins = [
# 'aiida.manage.tests.pytest_fixtures',
# 'aiida_testing.mock_code',
# 'aiida_testing.export_cache',
# ]

pytest_plugins = 'aiida.tools.pytest_fixtures'
pytest_plugins = [
'aiida.manage.tests.pytest_fixtures',
# 'aiida_testing.mock_code',
# 'aiida_testing.export_cache',
]

# pytest_plugins = 'aiida.tools.pytest_fixtures'
# pytest_plugins = 'aiida.tools.pytest_fixtures'

# test settings:
# paths where the tests are located and where the test input data is stored
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