From ba5116c852d8ed1d499b072f4a43d556fbd9b5e3 Mon Sep 17 00:00:00 2001 From: Julian Geiger Date: Wed, 29 Jan 2025 10:43:40 +0100 Subject: [PATCH 1/3] Add pyproject.toml to adis_tools and update project structure. --- adis_tools/pyproject.toml | 20 +++++++++++++++++++ adis_tools/{ => src/adis_tools}/__init__.py | 0 adis_tools/{ => src/adis_tools}/parsers.py | 0 .../{ => src/adis_tools}/schemas/__init__.py | 0 .../adis_tools}/schemas/qes_230310.xsd | 0 5 files changed, 20 insertions(+) create mode 100644 adis_tools/pyproject.toml rename adis_tools/{ => src/adis_tools}/__init__.py (100%) rename adis_tools/{ => src/adis_tools}/parsers.py (100%) rename adis_tools/{ => src/adis_tools}/schemas/__init__.py (100%) rename adis_tools/{ => src/adis_tools}/schemas/qes_230310.xsd (100%) diff --git a/adis_tools/pyproject.toml b/adis_tools/pyproject.toml new file mode 100644 index 0000000..0202e4b --- /dev/null +++ b/adis_tools/pyproject.toml @@ -0,0 +1,20 @@ +[build-system] +requires = ["setuptools", "wheel"] +build-backend = "setuptools.build_meta" + +[project] +name = "adis_tools" +version = "0.0.1" +description = "Common functions for the Ab initio Description of Iron and Steel (ADIS2023): Digitalization and Workflows workshop" +authors = [ + { name = "Jan Janssen", email = "janssen@mpie.de" }, + { name = "Janine George", email = "janine.geogre@bam.de" }, + { name = "Marnik Bercx", email = "marnik.bercx@psi.ch" }, + { name = "Christina Ertural", email = "christina.ertural@bam.de" }, + { name = "Joerg Schaarschmidt", email = "joerg.schaarschmidt@kit.edu" }, + { name = "Sam Dareska" }, + { name = "Leopold Talirz", email = "leopold.talirz@gmail.com" }, + { name = "Julian Geiger", email = "julian.geiger@psi.ch" }, +] +license = { text = "MIT" } +dependencies = ["numpy", "xmlschema", "qe_tools", "ase"] diff --git a/adis_tools/__init__.py b/adis_tools/src/adis_tools/__init__.py similarity index 100% rename from adis_tools/__init__.py rename to adis_tools/src/adis_tools/__init__.py diff --git a/adis_tools/parsers.py b/adis_tools/src/adis_tools/parsers.py similarity index 100% rename from adis_tools/parsers.py rename to adis_tools/src/adis_tools/parsers.py diff --git a/adis_tools/schemas/__init__.py b/adis_tools/src/adis_tools/schemas/__init__.py similarity index 100% rename from adis_tools/schemas/__init__.py rename to adis_tools/src/adis_tools/schemas/__init__.py diff --git a/adis_tools/schemas/qes_230310.xsd b/adis_tools/src/adis_tools/schemas/qes_230310.xsd similarity index 100% rename from adis_tools/schemas/qes_230310.xsd rename to adis_tools/src/adis_tools/schemas/qes_230310.xsd From 32ddeec4f372dc52a69d76e283f69b760380bdbe Mon Sep 17 00:00:00 2001 From: Julian Geiger Date: Wed, 29 Jan 2025 10:46:40 +0100 Subject: [PATCH 2/3] Switch to hatchling as build system. --- adis_tools/pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/adis_tools/pyproject.toml b/adis_tools/pyproject.toml index 0202e4b..9b5e257 100644 --- a/adis_tools/pyproject.toml +++ b/adis_tools/pyproject.toml @@ -1,6 +1,6 @@ [build-system] -requires = ["setuptools", "wheel"] -build-backend = "setuptools.build_meta" +requires = ["hatchling"] +build-backend = "hatchling.build" [project] name = "adis_tools" From 98a4bbb22958a310826f1c710b29387fba559f95 Mon Sep 17 00:00:00 2001 From: Julian Geiger Date: Wed, 29 Jan 2025 10:55:43 +0100 Subject: [PATCH 3/3] Update GHA and postBuild to install `aids_tools`. --- .github/workflows/aiida.yml | 3 ++- .github/workflows/basic.yml | 3 ++- .github/workflows/jobflow.yml | 3 ++- .github/workflows/pyiron.yml | 3 ++- postBuild | 1 + 5 files changed, 9 insertions(+), 4 deletions(-) diff --git a/.github/workflows/aiida.yml b/.github/workflows/aiida.yml index 9a02fe5..f7469ed 100644 --- a/.github/workflows/aiida.yml +++ b/.github/workflows/aiida.yml @@ -9,7 +9,7 @@ jobs: build: runs-on: ubuntu-latest - + steps: - uses: actions/checkout@v4 - uses: conda-incubator/setup-miniconda@v3 @@ -22,6 +22,7 @@ jobs: shell: bash -l {0} run: | pip install -e aiida_qe_basic + pip install -e adis_tools conda install -c conda-forge jupyter papermill verdi presto export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo diff --git a/.github/workflows/basic.yml b/.github/workflows/basic.yml index 348b68a..3716a4a 100644 --- a/.github/workflows/basic.yml +++ b/.github/workflows/basic.yml @@ -9,7 +9,7 @@ jobs: build: runs-on: ubuntu-latest - + steps: - uses: actions/checkout@v4 - uses: conda-incubator/setup-miniconda@v3 @@ -22,6 +22,7 @@ jobs: shell: bash -l {0} run: | pip install -e aiida_qe_basic + pip install -e adis_tools conda install -c conda-forge jupyter papermill export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo papermill basic.ipynb basic-out.ipynb -k "python3" diff --git a/.github/workflows/jobflow.yml b/.github/workflows/jobflow.yml index 1e53980..0710a63 100644 --- a/.github/workflows/jobflow.yml +++ b/.github/workflows/jobflow.yml @@ -9,7 +9,7 @@ jobs: build: runs-on: ubuntu-latest - + steps: - uses: actions/checkout@v4 - uses: conda-incubator/setup-miniconda@v3 @@ -22,6 +22,7 @@ jobs: shell: bash -l {0} run: | pip install -e aiida_qe_basic + pip install -e adis_tools conda install -c conda-forge jupyter papermill export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo papermill jobflow.ipynb jobflow-out.ipynb -k "python3" diff --git a/.github/workflows/pyiron.yml b/.github/workflows/pyiron.yml index 20e68e0..b1f5972 100644 --- a/.github/workflows/pyiron.yml +++ b/.github/workflows/pyiron.yml @@ -9,7 +9,7 @@ jobs: build: runs-on: ubuntu-latest - + steps: - uses: actions/checkout@v4 - uses: conda-incubator/setup-miniconda@v3 @@ -22,6 +22,7 @@ jobs: shell: bash -l {0} run: | pip install -e aiida_qe_basic + pip install -e adis_tools conda install -c conda-forge jupyter papermill export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo papermill pyiron_base.ipynb pyiron_base-out.ipynb -k "python3" diff --git a/postBuild b/postBuild index ae145b1..a6a55f9 100644 --- a/postBuild +++ b/postBuild @@ -1,2 +1,3 @@ pip install -e aiida_qe_basic +pip install -e adis_tools verdi presto