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

# Conflicts:
#	adis_tools/pyproject.toml

Author: jan-janssen

.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: |

.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

.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: |

.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: |

.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

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

adis_tools/pyproject.toml qe_xml_parser/pyproject.tomladis_tools/pyproject.toml renamed to 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"]