{chem}[foss/2024a] koopmans v1.1.0, koopmans-kcp v0.2.0, koopmans-qe-utils v 9.1.0 w/ minimal QuantumESPRESSO 7.4 by yqshao · Pull Request #22372 · easybuilders/easybuild-easyconfigs

yqshao · 2025-02-23T17:40:12Z

The set of easyconfigs provides the koopmans package: https://koopmans-functionals.org/en/latest/

This includes a python package bundle (koopmans), a fork of QuantumESPRESSO/QE 4 (koopmans-kcp) and a modified utility package based on QE 7 (koopmans-qe-utils). The utilities needs a compatible QE version, and doesn't seem to support all the QE dependnecies, so the choice here is to make a minimal QE-7.4 build.

github-actions · 2025-02-23T17:40:42Z

Updated software `QuantumESPRESSO-7.4-foss-2024a-minimal.eb`

Diff against QuantumESPRESSO-7.4-foss-2024a.eb

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a.eb

diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a-minimal.eb
index 030f24ab07..378170ec51 100644
--- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a.eb
+++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a-minimal.eb
@@ -1,5 +1,11 @@
+# This compiles QuantumESPRESSSO with minimal dependencies, the module
+# is intended to be used with the koopmans module, where a forked
+# version of qe-utils is used and doesn't support all the QE
+# dependencies when configuring with CMake.
+
 name = 'QuantumESPRESSO'
 version = '7.4'
+versionsuffix = '-minimal'
 
 homepage = 'https://www.quantum-espresso.org'
 description = """Quantum ESPRESSO  is an integrated suite of computer codes
@@ -137,9 +143,9 @@ builddependencies = [
     ('pkgconf', '2.2.0'),
 ]
 dependencies = [
-    ('HDF5', '1.14.5'),
-    ('ELPA', '2024.05.001'),
-    ('libxc', '6.2.2'),
+    # ('HDF5', '1.14.5'),
+    # ('ELPA', '2024.05.001'),
+    # ('libxc', '6.2.2'),
 ]
 
 # Disabled because of
@@ -147,10 +153,10 @@ dependencies = [
 # https://github.com/anharmonic/d3q/issues/15
 build_shared_libs = False
 with_scalapack = True
-with_fox = True
-with_gipaw = True
-with_d3q = True
-with_qmcpack = True
+with_fox = False
+with_gipaw = False
+with_d3q = False
+with_qmcpack = False
 
 moduleclass = "chem"

Diff against QuantumESPRESSO-7.3.1-foss-2024a.eb

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2024a.eb

diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2024a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a-minimal.eb
index 9872b557c4..378170ec51 100644
--- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2024a.eb
+++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a-minimal.eb
@@ -1,5 +1,11 @@
+# This compiles QuantumESPRESSSO with minimal dependencies, the module
+# is intended to be used with the koopmans module, where a forked
+# version of qe-utils is used and doesn't support all the QE
+# dependencies when configuring with CMake.
+
 name = 'QuantumESPRESSO'
-version = '7.3.1'
+version = '7.4'
+versionsuffix = '-minimal'
 
 homepage = 'https://www.quantum-espresso.org'
 description = """Quantum ESPRESSO  is an integrated suite of computer codes
@@ -17,15 +23,13 @@ toolchainopts = {
 
 # Check hashes inside external/submodule_commit_hash_records when making file for new version
 local_lapack_hash = "12d825396fcef1e0a1b27be9f119f9e554621e55"
-local_mbd_hash = "82005cbb65bdf5d32ca021848eec8f19da956a77"
+local_mbd_hash = "89a3cc199c0a200c9f0f688c3229ef6b9a8d63bd"
 local_devxlib_hash = "a6b89ef77b1ceda48e967921f1f5488d2df9226d"
 local_fox_hash = "3453648e6837658b747b895bb7bef4b1ed2eac40"
-# Different from the one at tag qe-7.3.1 because of:
-# https://gitlab.com/QEF/q-e/-/issues/666
-local_d3q_hash = "de4718351e7bbb9d1d12aad2b7ca232d06775b83"
-# Different from the one at tag qe-7.3.1 because of:
-# https://github.com/dceresoli/qe-gipaw/issues/19
-local_qe_gipaw_hash = "79d3a03b7bdc4325e66f3fad02a24c6e6e3e5806"
+# Different from the one at tag qe-7.4, see https://github.com/anharmonic/d3q/issues/22
+local_d3q_hash = "808acbaf012468f42147d8d6af452ec64b9e5ab0"
+# Different from the one at tag qe-7.4
+local_qe_gipaw_hash = "9b2ae1a46cae045cc04ef02c1072f2e1e74873b2"
 local_qmcpack_hash = "f72ab25fa4ea755c1b4b230ae8074b47d5509c70"
 local_w90_hash = "1d6b187374a2d50b509e5e79e2cab01a79ff7ce1"
 
@@ -103,25 +107,34 @@ sources = [
         },
     },
 ]
+patches = [
+    # sourcepath needed for patches applied outside the first `finalpath` directory
+    {'name': 'QuantumESPRESSO-7.4-d3q.patch', 'sourcepath': '../'},
+    {'name': 'QuantumESPRESSO-7.4-parallel-symmetrization.patch'},
+]
 checksums = [
-    {'q-e-qe-7.3.1.tar.gz':
-     '2c58b8fadfe4177de5a8b69eba447db5e623420b070dea6fd26c1533b081d844'},
+    {'q-e-qe-7.4.tar.gz':
+     'b15dcfe25f4fbf15ccd34c1194021e90996393478226e601d876f7dea481d104'},
     {'lapack-12d82539.tar.xz':
      '88aea5bca5e730e99fda0a5b9d677d6036c7dd82874e0deaed5cccef1f880111'},
-    {'mbd-82005cbb.tar.xz':
-     'bbcf6ee38cc46d59dc364eff1fbe18258a15ef1a393f2720a25e483ef188a62d'},
+    {'mbd-89a3cc19.tar.xz':
+     'd026bf0e9334874670a23cd854f445baac003d4f099afa46bab667bc67abb450'},
     {'devxlib-a6b89ef7.tar.xz':
      '0a9b7e5350f44017a2390c85176d1683c6ecec0e4b716a59d727f7650f16e807'},
-    {'d3q-de471835.tar.xz':
-     '7ba995ecb64578b27acb0f64a9408c7eafa52aa0994f299454a2bbc502ff8474'},
+    {'d3q-808acbaf.tar.xz':
+     '8e42c946c33b90094ad16c3fd545f00a6801958880dfc5e5274759126a4b193c'},
     {'fox-3453648e.tar.xz':
      'c8c55cdf9eb2709aebac86a58f936480ee66438dffd3d65c6a35ca7771c031b3'},
-    {'qe-gipaw-79d3a03b.tar.xz':
-     'ce71b9bd1bde3f5261c68eb794ad19b843aaa8c7a5df9cb73a3132c54b306eda'},
+    {'qe-gipaw-9b2ae1a4.tar.xz':
+     '29e6edfda8ee71c12683b1dfce4a29c5fff8aa9046b0a8085441dce01d084475'},
     {'pw2qmcpack-f72ab25f.tar.xz':
      'bc9513c4901ec2469d56b8a6b66f56878cb13e3bc7fbcdc5dba0ca6dad880ab9'},
     {'wannier90-1d6b1873.tar.xz':
      '351531aaf3434a9aac92d39ee40df5eb949aa27d14fcb93518bf08444478cd2a'},
+    {'QuantumESPRESSO-7.4-d3q.patch':
+     '1f1686365fbf0cc56f634e072a92b3d336fe454348e514d0b4136d447f0d4923'},
+    {'QuantumESPRESSO-7.4-parallel-symmetrization.patch':
+     'e11ac954fa2289a3b453e86871a819a78972e94681f08425ec35dc51a908f7d2'},
 ]
 
 builddependencies = [
@@ -130,9 +143,9 @@ builddependencies = [
     ('pkgconf', '2.2.0'),
 ]
 dependencies = [
-    ('HDF5', '1.14.5'),
-    ('ELPA', '2024.05.001'),
-    ('libxc', '6.2.2'),
+    # ('HDF5', '1.14.5'),
+    # ('ELPA', '2024.05.001'),
+    # ('libxc', '6.2.2'),
 ]
 
 # Disabled because of
@@ -140,23 +153,17 @@ dependencies = [
 # https://github.com/anharmonic/d3q/issues/15
 build_shared_libs = False
 with_scalapack = True
-with_fox = True
-with_gipaw = True
-with_d3q = True
-with_qmcpack = True
+with_fox = False
+with_gipaw = False
+with_d3q = False
+with_qmcpack = False
 
 moduleclass = "chem"
 
 test_suite_threshold = (
-    0.4  # Low threshold because of https://gitlab.com/QEF/q-e/-/issues/665
+    0.98
 )
 test_suite_max_failed = (
     5  # Allow for some flaky tests (failed due to strict thresholds)
 )
-test_suite_allow_failures = [
-    "test_qe_xclib_",  # 7.3.1:  https://gitlab.com/QEF/q-e/-/issues/640
-    "--hp_",  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
-    "--ph_",  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
-    "--epw_",  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
-    "--tddfpt_",  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
-]
+test_suite_allow_failures = []

Diff against QuantumESPRESSO-7.3.1-intel-2023a.eb

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023a.eb

diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a-minimal.eb
index b142dcd90d..378170ec51 100644
--- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023a.eb
+++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a-minimal.eb
@@ -1,5 +1,11 @@
+# This compiles QuantumESPRESSSO with minimal dependencies, the module
+# is intended to be used with the koopmans module, where a forked
+# version of qe-utils is used and doesn't support all the QE
+# dependencies when configuring with CMake.
+
 name = 'QuantumESPRESSO'
-version = '7.3.1'
+version = '7.4'
+versionsuffix = '-minimal'
 
 homepage = 'https://www.quantum-espresso.org'
 description = """Quantum ESPRESSO  is an integrated suite of computer codes
@@ -8,29 +14,31 @@ It is based on density-functional theory, plane waves, and pseudopotentials
 (both norm-conserving and ultrasoft).
 """
 
-toolchain = {'name': 'intel', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
+
 toolchainopts = {
-    'usempi': True,
-    'openmp': True,
+    "usempi": True,
+    "openmp": True,
 }
 
 # Check hashes inside external/submodule_commit_hash_records when making file for new version
 local_lapack_hash = "12d825396fcef1e0a1b27be9f119f9e554621e55"
-local_mbd_hash = "82005cbb65bdf5d32ca021848eec8f19da956a77"
+local_mbd_hash = "89a3cc199c0a200c9f0f688c3229ef6b9a8d63bd"
 local_devxlib_hash = "a6b89ef77b1ceda48e967921f1f5488d2df9226d"
 local_fox_hash = "3453648e6837658b747b895bb7bef4b1ed2eac40"
-# Different from the one at tag qe-7.3.1 because of:
-# https://gitlab.com/QEF/q-e/-/issues/666
-local_d3q_hash = "de4718351e7bbb9d1d12aad2b7ca232d06775b83"
-local_qe_gipaw_hash = "75b01b694c9ba4df55d294cacc27cf28591b2161"
+# Different from the one at tag qe-7.4, see https://github.com/anharmonic/d3q/issues/22
+local_d3q_hash = "808acbaf012468f42147d8d6af452ec64b9e5ab0"
+# Different from the one at tag qe-7.4
+local_qe_gipaw_hash = "9b2ae1a46cae045cc04ef02c1072f2e1e74873b2"
 local_qmcpack_hash = "f72ab25fa4ea755c1b4b230ae8074b47d5509c70"
 local_w90_hash = "1d6b187374a2d50b509e5e79e2cab01a79ff7ce1"
 
+
 sources = [
     {
-        'filename': 'q-e-qe-%(version)s.tar.gz',
-        'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_',
-        'source_urls': ['https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s']
+        "filename": "q-e-qe-%(version)s.tar.gz",
+        "extract_cmd": "mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_",
+        "source_urls": ["https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s"],
     },
     {
         "filename": f"lapack-{local_lapack_hash[:8]}.tar.xz",
@@ -99,36 +107,45 @@ sources = [
         },
     },
 ]
+patches = [
+    # sourcepath needed for patches applied outside the first `finalpath` directory
+    {'name': 'QuantumESPRESSO-7.4-d3q.patch', 'sourcepath': '../'},
+    {'name': 'QuantumESPRESSO-7.4-parallel-symmetrization.patch'},
+]
 checksums = [
-    {'q-e-qe-7.3.1.tar.gz':
-     '2c58b8fadfe4177de5a8b69eba447db5e623420b070dea6fd26c1533b081d844'},
+    {'q-e-qe-7.4.tar.gz':
+     'b15dcfe25f4fbf15ccd34c1194021e90996393478226e601d876f7dea481d104'},
     {'lapack-12d82539.tar.xz':
      '88aea5bca5e730e99fda0a5b9d677d6036c7dd82874e0deaed5cccef1f880111'},
-    {'mbd-82005cbb.tar.xz':
-     'bbcf6ee38cc46d59dc364eff1fbe18258a15ef1a393f2720a25e483ef188a62d'},
+    {'mbd-89a3cc19.tar.xz':
+     'd026bf0e9334874670a23cd854f445baac003d4f099afa46bab667bc67abb450'},
     {'devxlib-a6b89ef7.tar.xz':
      '0a9b7e5350f44017a2390c85176d1683c6ecec0e4b716a59d727f7650f16e807'},
-    {'d3q-de471835.tar.xz':
-     '7ba995ecb64578b27acb0f64a9408c7eafa52aa0994f299454a2bbc502ff8474'},
+    {'d3q-808acbaf.tar.xz':
+     '8e42c946c33b90094ad16c3fd545f00a6801958880dfc5e5274759126a4b193c'},
     {'fox-3453648e.tar.xz':
      'c8c55cdf9eb2709aebac86a58f936480ee66438dffd3d65c6a35ca7771c031b3'},
-    {'qe-gipaw-75b01b69.tar.xz':
-     'e556a4936dae88ab6fb1e631bb907bb14c2cf5cec9ca64485ede5f94f251d731'},
+    {'qe-gipaw-9b2ae1a4.tar.xz':
+     '29e6edfda8ee71c12683b1dfce4a29c5fff8aa9046b0a8085441dce01d084475'},
     {'pw2qmcpack-f72ab25f.tar.xz':
      'bc9513c4901ec2469d56b8a6b66f56878cb13e3bc7fbcdc5dba0ca6dad880ab9'},
     {'wannier90-1d6b1873.tar.xz':
      '351531aaf3434a9aac92d39ee40df5eb949aa27d14fcb93518bf08444478cd2a'},
+    {'QuantumESPRESSO-7.4-d3q.patch':
+     '1f1686365fbf0cc56f634e072a92b3d336fe454348e514d0b4136d447f0d4923'},
+    {'QuantumESPRESSO-7.4-parallel-symmetrization.patch':
+     'e11ac954fa2289a3b453e86871a819a78972e94681f08425ec35dc51a908f7d2'},
 ]
 
 builddependencies = [
     ('M4', '1.4.19'),
-    ('CMake', '3.26.3'),
-    ("pkgconf", "1.9.5"),
+    ('CMake', '3.29.3'),
+    ('pkgconf', '2.2.0'),
 ]
 dependencies = [
-    ('HDF5', '1.14.0'),
-    ('ELPA', '2023.05.001'),
-    ('libxc', '6.2.2'),
+    # ('HDF5', '1.14.5'),
+    # ('ELPA', '2024.05.001'),
+    # ('libxc', '6.2.2'),
 ]
 
 # Disabled because of
@@ -136,18 +153,17 @@ dependencies = [
 # https://github.com/anharmonic/d3q/issues/15
 build_shared_libs = False
 with_scalapack = True
-with_gipaw = False  # https://github.com/dceresoli/qe-gipaw/issues/19
-with_d3q = True
-with_qmcpack = True
+with_fox = False
+with_gipaw = False
+with_d3q = False
+with_qmcpack = False
 
-moduleclass = 'chem'
+moduleclass = "chem"
 
-test_suite_threshold = 0.4  # Low threshold because of https://gitlab.com/QEF/q-e/-/issues/665
-test_suite_max_failed = 5  # Allow for some flaky tests (failed due to strict thresholds)
-test_suite_allow_failures = [
-    'test_qe_xclib_',  # 7.3.1:  https://gitlab.com/QEF/q-e/-/issues/640
-    '--hp_',  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
-    '--ph_',  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
-    '--epw_',  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
-    '--tddfpt_',  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
-]
+test_suite_threshold = (
+    0.98
+)
+test_suite_max_failed = (
+    5  # Allow for some flaky tests (failed due to strict thresholds)
+)
+test_suite_allow_failures = []

Micket

lgtm

yqshao · 2025-03-14T18:10:25Z

Test report by @yqshao
FAILED
Build succeeded for 1 out of 5 (4 easyconfigs in total)
vera-r05-01 - Linux Rocky Linux 9.4, x86_64, AMD EPYC 9354 32-Core Processor, 1 x NVIDIA NVIDIA H100 NVL, 565.57.01, Python 3.9.18
See https://gist.github.com/yqshao/3226549d26b9eeace5cd9b79380f5d33 for a full test report.

yqshao · 2025-03-14T19:32:22Z

Test report by @yqshao
SUCCESS
Build succeeded for 4 out of 4 (4 easyconfigs in total)
vera-r05-02 - Linux Rocky Linux 9.4, x86_64, AMD EPYC 9354 32-Core Processor, 1 x NVIDIA NVIDIA H100 NVL, 565.57.01, Python 3.9.18
See https://gist.github.com/yqshao/a20a8d03635055815beef53e4f70dcae for a full test report.

Micket

lgtm

yqshao · 2025-03-17T10:49:09Z

Test report by @yqshao
SUCCESS
Build succeeded for 4 out of 4 (4 easyconfigs in total)
vera-r01-20 - Linux Rocky Linux 9.4, x86_64, AMD EPYC 9354 32-Core Processor, Python 3.9.18
See https://gist.github.com/yqshao/abfbb13ac11ffd06e64adeada10ab243 for a full test report.

Micket

lgtm

yqshao · 2025-03-18T09:14:43Z

I realized I need more changes, koopmans-qe-utils needs to shadow some binaries of the QE build...

The base branch was changed.

yqshao · 2025-03-25T09:31:41Z

Test report by @yqshao
SUCCESS
Build succeeded for 4 out of 4 (4 easyconfigs in total)
vera-r05-01 - Linux Rocky Linux 9.4, x86_64, AMD EPYC 9354 32-Core Processor, 2 x NVIDIA NVIDIA H100 NVL, 565.57.01, Python 3.9.18
See https://gist.github.com/yqshao/d9277097506f45636287ad674f20ea5f for a full test report.

yqshao · 2025-03-25T09:40:41Z

Test report by @yqshao FAILED Build succeeded for 2 out of 7 (4 easyconfigs in total) vera-r08-02 - Linux Rocky Linux 9.4, x86_64, Intel(R) Xeon(R) Platinum 8358 CPU @ 2.60GHz, Python 3.9.18 See https://gist.github.com/yqshao/79fbac922472d68045b0cd8c3044a3fe for a full test report.

Seems to be an issue with the modules on these nodesn (broken CurL/cmake//etc...);

Update: failure related to configution of building environment, should be fixed now, retesting on that node type.

Micket · 2025-04-03T08:44:39Z

@boegelbot please test @ jsc-zen3

boegelbot · 2025-04-03T08:50:08Z

@Micket: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=22372 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_22372 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 6093

Test results coming soon (I hope)...

Details

- notification for comment with ID 2774917775 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

yqshao · 2025-04-03T15:08:13Z

Test report by @yqshao
SUCCESS
Build succeeded for 42 out of 42 (4 easyconfigs in total)
vera-r08-02 - Linux Rocky Linux 9.4, x86_64, Intel(R) Xeon(R) Platinum 8358 CPU @ 2.60GHz, Python 3.9.18
See https://gist.github.com/yqshao/5f395f5b39fa7f1639c9018a67744e96 for a full test report.

boegelbot · 2025-04-03T21:27:51Z

Test report by @boegelbot
SUCCESS
Build succeeded for 4 out of 4 (4 easyconfigs in total)
jsczen3c2.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.5, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/eb4d8b9a59cb978efe3492118a6caed9 for a full test report.

Micket · 2025-04-03T21:29:57Z

huh, it did work, but it took crazy long to build on jsc-zen3. 12 hours???

yqshao · 2025-04-03T22:36:59Z

huh, it did work, but it took crazy long to build on jsc-zen3. 12 hours???

Tracked here: easybuilders/easybuild-easyblocks#3650

Micket

lgtm

github-actions Bot added change new update labels Feb 23, 2025

yqshao force-pushed the koopmans branch 5 times, most recently from f82105f to 0878d25 Compare February 24, 2025 15:07

adding easyconfigs for the koopman-functional packages

dd96859

yqshao force-pushed the koopmans branch from 0878d25 to dd96859 Compare March 14, 2025 17:03

github-actions Bot removed the change label Mar 14, 2025

Micket previously approved these changes Mar 14, 2025

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Fix editor being clever about white spaces

63b2b8b

yqshao dismissed Micket’s stale review via 63b2b8b March 14, 2025 17:56

yqshao added 3 commits March 14, 2025 20:13

Fix typo and unused local variable

be60d2c

State QE, kcp and qe-utils as dependencies of koopmans

ca59f50

Update checksum

163c65c

Micket approved these changes Mar 15, 2025

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Micket added this to the release after 4.9.4 milestone Mar 15, 2025

Micket requested changes Mar 16, 2025

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Comment thread easybuild/easyconfigs/k/koopmans/koopmans-1.1.0-foss-2024a.eb Outdated

Micket reviewed Mar 16, 2025

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Comment thread easybuild/easyconfigs/k/koopmans-qe-utils/koopmans-qe-utils-0.1.0-foss-2024a.eb Outdated

Apply suggested changes for dependency

918954f

Micket previously approved these changes Mar 17, 2025

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yqshao added 2 commits March 18, 2025 13:12

Add comment for removed python dependencies

606056a

Tweak dependencies to get the correct order in PATH

bc12642

boegel modified the milestones: release after 4.9.4, release after 5.0.0 Mar 18, 2025

Micket changed the base branch from 5.0.x to develop March 24, 2025 14:20

Micket reviewed Mar 24, 2025

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Comment thread easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a-minimal.eb Outdated

yqshao added 2 commits March 25, 2025 10:10

Merge branch 'easybuilders:develop' into koopmans

974d19e

Sync checksums and misc formatting for QuantumESPRESSO

f9333f4

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yqshao mentioned this pull request Mar 25, 2025

Improve and automate checks for python compatibility epfl-theos/koopmans#237

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Micket approved these changes Apr 4, 2025

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Micket merged commit cf03c26 into easybuilders:develop Apr 4, 2025
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yqshao commented Feb 23, 2025

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Updated software QuantumESPRESSO-7.4-foss-2024a-minimal.eb

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github-actions Bot commented Feb 23, 2025 •

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Updated software `QuantumESPRESSO-7.4-foss-2024a-minimal.eb`

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