Refactor quantum espresso parser

.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

qe_xml_parser/pyproject.toml

@@ -0,0 +1,13 @@
+[build-system]
+requires = ["hatchling"]
+build-backend = "hatchling.build"
+
+[project]
+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"]

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