Change ASE from submodule to pip

.github/workflows/tests.yml

@@ -35,7 +35,7 @@ jobs:
          - name: Install dependencies
            run: |
               python -m pip install --upgrade pip
-              pip install -e ase/ -e .[test]
+              pip install -e .[test]
          - name: Test the source code
            run: |
               pytest --ci tests/ -m 'not (tutorials or espresso)' --cov-config=.coveragerc --cov=./koopmans/ --cov-report=xml

.github/workflows/tutorials.yml

@@ -35,7 +35,7 @@ jobs:
          - name: Install dependencies
            run: |
               python -m pip install --upgrade pip
-              pip install -e ase/ -e .[test]
+              pip install -e .[test]
          - name: Test the tutorials
            run: |
               pytest --ci tests/ -m tutorials

.gitmodules

@@ -1,6 +1,3 @@
-[submodule "ase"]
-	path = ase
-	url = ../../elinscott/ase_koopmans
 [submodule "quantum_espresso/q-e"]
 	path = quantum_espresso/q-e
 	url = https://gitlab.com/QEF/q-e.git

Makefile

@@ -52,7 +52,7 @@ espresso: configure_4 espresso_4 configure_7 espresso_7 espresso_utils
 
 workflow:
 	python3 -m pip install --upgrade pip
-	python3 -m pip install -e . -e ase/
+	python3 -m pip install -e .
 
 clean: clean_espresso clean_tests
 

README.rst

@@ -10,13 +10,14 @@ Directories
 -----------
 This repository contains...
 
-| ``ase/`` a fork of ASE that manages reading and writing of ``Quantum ESPRESSO``
 | ``bin/`` executables (N.B. this directory does not need to be added to ``$PATH``)  
+| ``docs/`` documentation (see https://koopmans-functionals.org/)  
+| ``koopmans/`` source code of the workflow manager
 | ``quantum_espresso/`` modified versions of ``Quantum ESPRESSO`` that contain implementations of the Koopmans functionals 
 | ``pseudos/`` pseudopotentials
 | ``requirements/`` python dependencies
 | ``tests/`` test suite  
-| ``workflows/`` source code of the workflow manager
+| ``tutorials/`` tutorials  
 
 Installation
 ------------
@@ -75,7 +76,7 @@ Finally, install the python workflow manager, either via ``make workflow``, or
 .. code-block:: bash
 
    python3 -m pip install --upgrade pip
-   python3 -m pip install -e . -e ase/
+   python3 -m pip install -e .
 
 Running
 -------

koopmans/workflows/_workflow.py

@@ -43,6 +43,7 @@
 from ase.spectrum.band_structure import BandStructure
 from ase.spectrum.doscollection import GridDOSCollection
 from ase.spectrum.dosdata import GridDOSData
+
 from koopmans import calculators, settings, utils
 from koopmans.bands import Bands
 from koopmans.commands import ParallelCommandWithPostfix
@@ -1310,7 +1311,6 @@ def get_version(module):
 def header():
 
     koopmans_version = get_version(os.path.dirname(__file__))
-    ase_version = get_version(ase)
     qe_version = get_version((calculators.bin_directory / 'pw.x').resolve().parents[2])
 
     header = [r"  _",
@@ -1322,7 +1322,7 @@ def header():
               "",
               " Koopmans spectral functional calculations with Quantum ESPRESSO",
               "",
-              f" {koopmans_version}, using {qe_version} and ASE v{ase_version}",
+              f" {koopmans_version}, using {qe_version} and ase-koopmans v{ase.__version__}",
               "",
               " Written by Edward Linscott, Riccardo De Gennaro, and Nicola Colonna",
               ""]

requirements/requirements.txt

@@ -9,3 +9,4 @@ pybtex>=0.24
 spglib>=1.9
 upf-to-json>=0.9.5
 hypothesis>=6.0.0
+ase-koopmans==0.1.0

setup.py

@@ -1,8 +1,8 @@
 # coding: utf-8
 # Distributed under the terms of the MIT License.
 
-from glob import glob
 import os
+from glob import glob
 from typing import Dict
 
 from setuptools import find_packages, setup
@@ -14,16 +14,13 @@
 with open('requirements/requirements.txt', 'r') as f:
     requirements = [line.strip() for line in f.readlines()]
 
-with open('requirements/pip_requirements.txt', 'r') as f:
-    requirements += [line.strip() for line in f.readlines()]
-
 with open('requirements/test_requirements.txt', 'r') as f:
     requirements += [line.strip() for line in f.readlines()]
 
 extra_requirements: Dict[str, str] = dict(all=[])
 req_files = glob('requirements/*.txt')
 for _file in req_files:
-    if _file not in ['requirements/requirements.txt', 'requirements/pip_requirements.txt']:
+    if _file not in ['requirements/requirements.txt']:
         with open(_file, 'r') as f:
             subreq = _file.split('/')[-1].split('_')[0]
             extra_requirements[subreq] = [line.strip() for line in f.readlines()]