From 8d81f046a9fd3469f5a58fddf09b8a3d88ccafbd Mon Sep 17 00:00:00 2001 From: ATM Jahid Hasan Date: Mon, 1 Jul 2024 16:19:35 -0400 Subject: [PATCH 1/7] Update python and cibuildwheel versions --- .github/workflows/build-wheels.yml | 2 +- docker/Dockerfile | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/build-wheels.yml b/.github/workflows/build-wheels.yml index b9a2bc7fa..f4bc089d7 100644 --- a/.github/workflows/build-wheels.yml +++ b/.github/workflows/build-wheels.yml @@ -24,7 +24,7 @@ jobs: with: python-version: '3.x' - name: Install cibuildwheel - run: python -m pip install cibuildwheel==2.9.0 + run: python -m pip install cibuildwheel==2.19.1 - name: Build wheels run: | diff --git a/docker/Dockerfile b/docker/Dockerfile index 20f89f8fc..dcb3464ef 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -1,5 +1,5 @@ # Base Python (debian) image -FROM python:3.11 +FROM python:3.12 LABEL maintainer="Gabor Csanyi " # make /bin/sh symlink to bash instead of dash: From 5b5e4c5d7f09a10e9656af6fc6d54c1d4c974b5a Mon Sep 17 00:00:00 2001 From: ATM Jahid Hasan Date: Mon, 1 Jul 2024 17:19:06 -0400 Subject: [PATCH 2/7] Revert the dockerfile --- docker/Dockerfile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docker/Dockerfile b/docker/Dockerfile index dcb3464ef..20f89f8fc 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -1,5 +1,5 @@ # Base Python (debian) image -FROM python:3.12 +FROM python:3.11 LABEL maintainer="Gabor Csanyi " # make /bin/sh symlink to bash instead of dash: From 8331656835be7f993edbdd3f41d51068c293dcfe Mon Sep 17 00:00:00 2001 From: James Kermode Date: Tue, 2 Jul 2024 17:11:48 +0100 Subject: [PATCH 3/7] add upper version bound for f90wrap --- quippy/Makefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/quippy/Makefile b/quippy/Makefile index 1be91e152..643f6fb79 100644 --- a/quippy/Makefile +++ b/quippy/Makefile @@ -86,7 +86,7 @@ F2PY_LINK_ARGS = $(shell ${PYTHON} -c 'import sys; print(" ".join([arg for arg i all: build f90wrap: - ${PIP} install ${QUIPPY_INSTALL_OPTS} "f90wrap>=0.2.6" + ${PIP} install ${QUIPPY_INSTALL_OPTS} "f90wrap>=0.2.6,<0.2.15" clean: rm -f _quippy${EXT_SUFFIX} ${F90WRAP_FILES} ${WRAP_FPP_FILES} From 1d80ae4c6511af58ddd8cc69d388508cbe57d644 Mon Sep 17 00:00:00 2001 From: ATM Jahid Hasan Date: Tue, 2 Jul 2024 15:39:35 -0400 Subject: [PATCH 4/7] Lower f90wrap version upper bound To check if f90wrap is the problem --- quippy/Makefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/quippy/Makefile b/quippy/Makefile index 643f6fb79..41968c538 100644 --- a/quippy/Makefile +++ b/quippy/Makefile @@ -86,7 +86,7 @@ F2PY_LINK_ARGS = $(shell ${PYTHON} -c 'import sys; print(" ".join([arg for arg i all: build f90wrap: - ${PIP} install ${QUIPPY_INSTALL_OPTS} "f90wrap>=0.2.6,<0.2.15" + ${PIP} install ${QUIPPY_INSTALL_OPTS} "f90wrap>=0.2.6,<0.2.14" clean: rm -f _quippy${EXT_SUFFIX} ${F90WRAP_FILES} ${WRAP_FPP_FILES} From e3436256a0a381b1e18054f75c7bce0e5bbcf062 Mon Sep 17 00:00:00 2001 From: ATM Jahid Hasan Date: Tue, 2 Jul 2024 16:03:14 -0400 Subject: [PATCH 5/7] Do not use numpy 2 --- quippy/setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/quippy/setup.py b/quippy/setup.py index 1df87ec9c..26da8441c 100644 --- a/quippy/setup.py +++ b/quippy/setup.py @@ -90,7 +90,7 @@ def build_extension(self, ext): 'Programming Language :: Python :: 3.9', ], url='https://github.com/libAtoms/QUIP', - install_requires=['numpy>=1.13', 'f90wrap>=0.2.6', 'ase>=3.17.0'], + install_requires=['numpy>=1.13,<2', 'f90wrap>=0.2.6', 'ase>=3.17.0'], python_requires=">=3.6", packages=['quippy'], package_data={'quippy': package_data_files}, From 5c7e5b0844339c6314c4dbee491680d81b167e89 Mon Sep 17 00:00:00 2001 From: James Kermode Date: Tue, 2 Jul 2024 21:22:05 +0100 Subject: [PATCH 6/7] TST: update for recent ASE release I/O beahviour change --- tests/test_gappot.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/test_gappot.py b/tests/test_gappot.py index 6761cfcdb..e1e5083f6 100644 --- a/tests/test_gappot.py +++ b/tests/test_gappot.py @@ -36,8 +36,8 @@ def setUp(self): self.f = np.zeros((3, len(self.at)), order='F') - self.energy_ref = self.at_orig.info['energy'] - self.forces_ref = self.at_orig.arrays['force'] + self.energy_ref = self.at_orig.get_potential_energy() + self.forces_ref = self.at_orig.get_forces() self.at.calc = self.pot_calculator From 69c4f497fdc740e68be950df0080816a3db582bc Mon Sep 17 00:00:00 2001 From: James Kermode Date: Tue, 2 Jul 2024 21:41:12 +0100 Subject: [PATCH 7/7] force -> forces property name --- tests/test_gappot.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_gappot.py b/tests/test_gappot.py index e1e5083f6..9740090d1 100644 --- a/tests/test_gappot.py +++ b/tests/test_gappot.py @@ -37,7 +37,7 @@ def setUp(self): self.f = np.zeros((3, len(self.at)), order='F') self.energy_ref = self.at_orig.get_potential_energy() - self.forces_ref = self.at_orig.get_forces() + self.forces_ref = self.at_orig.arrays['force'] self.at.calc = self.pot_calculator