Merge remote-tracking branch 'origin/main' into workgraphconda

# Conflicts: # adis_tools/pyproject.toml
jan-janssen · Mar 22, 2025 · Mar 22, 2025 · Mar 22, 2025 · Mar 22, 2025 · Mar 22, 2025
commit 9abf299d40c3a77801693e92f8772befa54bbab8
diff --git a/.github/workflows/aiida.yml b/.github/workflows/aiida.yml
@@ -21,10 +21,10 @@ jobs:
     - name: Installation and setup
       shell: bash -l {0}
       run: |
-        pip install -e adis_tools
+        pip install -e qe_xml_parser
         pip install -e python_workflow_definition
         conda install -c conda-forge jupyter papermill
-        verdi presto --profile-name adis
+        verdi presto --profile-name pwd
     - name: Tests
       shell: bash -l {0}
       run: |

diff --git a/.github/workflows/executorlib.yml b/.github/workflows/executorlib.yml
@@ -21,7 +21,7 @@ jobs:
     - name: Tests
       shell: bash -l {0}
       run: |
-        pip install -e adis_tools
+        pip install -e qe_xml_parser
         pip install -e python_workflow_definition
         conda install -c conda-forge jupyter papermill
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo

diff --git a/.github/workflows/jobflow.yml b/.github/workflows/jobflow.yml
@@ -21,10 +21,10 @@ jobs:
     - name: Installation and setup
       shell: bash -l {0}
       run: |
-        pip install -e adis_tools
+        pip install -e qe_xml_parser
         pip install -e python_workflow_definition
         conda install -c conda-forge jupyter papermill
-        verdi presto --profile-name adis
+        verdi presto --profile-name pwd
     - name: Tests
       shell: bash -l {0}
       run: |

diff --git a/.github/workflows/pyiron.yml b/.github/workflows/pyiron.yml
@@ -21,10 +21,10 @@ jobs:
     - name: Installation and setup
       shell: bash -l {0}
       run: |
-        pip install -e adis_tools
+        pip install -e qe_xml_parser
         pip install -e python_workflow_definition
         conda install -c conda-forge jupyter papermill
-        verdi presto --profile-name adis
+        verdi presto --profile-name pwd
     - name: Tests
       shell: bash -l {0}
       run: |

diff --git a/.github/workflows/python.yml b/.github/workflows/python.yml
@@ -21,7 +21,7 @@ jobs:
     - name: Tests
       shell: bash -l {0}
       run: |
-        pip install -e adis_tools
+        pip install -e qe_xml_parser
         pip install -e python_workflow_definition
         conda install -c conda-forge jupyter papermill
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo

diff --git a/postBuild b/postBuild
@@ -1,3 +1,3 @@
-pip install -e adis_tools
+pip install -e qe_xml_parser
 pip install -e python_workflow_definition
-verdi presto --profile-name adis
+verdi presto --profile-name pwd
diff --git a/adis_tools/pyproject.toml → qe_xml_parser/pyproject.toml b/adis_tools/pyproject.toml → qe_xml_parser/pyproject.toml
@@ -3,11 +3,11 @@ requires = ["hatchling"]
 build-backend = "hatchling.build"
 
 [project]
-name = "adis_tools"
+name = "qe_xml_parser"
 version = "0.0.1"
 description = "Quantum Espresso xml output parser"
 authors = [
   { name = "Marnik Bercx", email = "marnik.bercx@psi.ch" },
 ]
 license = { text = "MIT" }
-dependencies = ["numpy", "xmlschema", "qe_tools", "ase"]
+dependencies = ["numpy", "xmlschema", "qe_tools", "ase"]
diff --git a/adis_tools/src/adis_tools/__init__.py → qe_xml_parser/src/qe_xml_parser/__init__.py b/adis_tools/src/adis_tools/__init__.py → qe_xml_parser/src/qe_xml_parser/__init__.py
diff --git a/adis_tools/src/adis_tools/parsers.py → qe_xml_parser/src/qe_xml_parser/parsers.py b/adis_tools/src/adis_tools/parsers.py → qe_xml_parser/src/qe_xml_parser/parsers.py
diff --git a/..._tools/src/adis_tools/schemas/__init__.py → ...ser/src/qe_xml_parser/schemas/__init__.py b/..._tools/src/adis_tools/schemas/__init__.py → ...ser/src/qe_xml_parser/schemas/__init__.py
diff --git a/...ols/src/adis_tools/schemas/qes_230310.xsd → .../src/qe_xml_parser/schemas/qes_230310.xsd b/...ols/src/adis_tools/schemas/qes_230310.xsd → .../src/qe_xml_parser/schemas/qes_230310.xsd
diff --git a/quantum_espresso_workflow.py b/quantum_espresso_workflow.py
@@ -2,12 +2,10 @@
 import os
 import subprocess
 
-from ase.atoms import Atoms
 from ase.build import bulk
 from ase.io import write
-from adis_tools.parsers import parse_pw
+from qe_xml_parser.parsers import parse_pw
 import matplotlib.pyplot as plt
-import numpy as np
 from optimade.adapters.structures.ase import from_ase_atoms, get_ase_atoms
 from optimade.models.structures import StructureResourceAttributes, StructureResource