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Merge pull request #541 from aiidateam/release/3.1.0
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Release v3.1.0
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sphuber authored Jul 15, 2020
2 parents 4ffdddd + cbe91fb commit cdd212f
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15 changes: 7 additions & 8 deletions .github/workflows/ci.yml
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Expand Up @@ -21,7 +21,7 @@ jobs:
pip-docs-

- name: Set up Python
uses: actions/setup-python@v1
uses: actions/setup-python@v2
with:
python-version: 3.8

Expand Down Expand Up @@ -52,13 +52,13 @@ jobs:
pip-pre-commit-

- name: Set up Python
uses: actions/setup-python@v1
uses: actions/setup-python@v2
with:
python-version: 3.7
python-version: 3.8

- name: Install python dependencies
run:
pip install -e .[dev]
pip install -e .[pre-commit,tests]

- name: Run pre-commit
run:
Expand All @@ -70,7 +70,7 @@ jobs:

strategy:
matrix:
python-version: [2.7, 3.5, 3.6, 3.7, 3.8]
python-version: [3.5, 3.6, 3.7.7, 3.8]

services:
postgres:
Expand Down Expand Up @@ -99,7 +99,7 @@ jobs:
pip-${{ matrix.python-version }}-tests

- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v1
uses: actions/setup-python@v2
with:
python-version: ${{ matrix.python-version }}

Expand All @@ -111,8 +111,7 @@ jobs:
- name: Install python dependencies
run: |
pip install --upgrade setuptools
pip install numpy==1.16.4
pip install -e .[dev]
pip install -e .[tests]
reentry scan
- name: Run pytest
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123 changes: 52 additions & 71 deletions .pre-commit-config.yaml
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@@ -1,76 +1,57 @@
repos:
- repo: https://github.com/pre-commit/pre-commit-hooks
rev: v2.2.3
hooks:
- id: trailing-whitespace
exclude: &exclude >
(?x)^(
tests/.*(?<!\.py)$
)$
- id: double-quote-string-fixer
- repo: https://github.com/pre-commit/pre-commit-hooks
rev: v2.5.0
hooks:
- id: double-quote-string-fixer
- id: end-of-file-fixer
- id: fix-encoding-pragma
- id: mixed-line-ending
- id: trailing-whitespace
exclude: >-
(?x)^(
tests/.*.*out|
tests/.*.in$
)$
- repo: https://github.com/PyCQA/pydocstyle
rev: 4.0.1
hooks:
- id: pydocstyle
language: system
types: [python]
args: ['--ignore=D104,D202,D203,D213']
exclude:
(?x)^(
aiida_quantumespresso/calculations.*|
aiida_quantumespresso/parsers/.*|
docs/.*|
utils/.*
)$
- repo: https://github.com/PyCQA/pylint
rev: pylint-2.5.2
hooks:
- id: pylint
language: system
exclude: &exclude_files >
(?x)^(
aiida_quantumespresso/calculations/pwimmigrant.*|
aiida_quantumespresso/parsers/.*|
docs/.*|
tests/.*(?<!\.py)$
)$

- repo: local
hooks:
- repo: https://github.com/PyCQA/pydocstyle
rev: 5.0.2
hooks:
- id: pydocstyle
exclude: *exclude_files
args: ['--ignore=D104,D202,D203,D213']

- id: yapf
name: yapf
entry: yapf
language: system
types: [python]
args: ['-i']
exclude: &exclude_files >
(?x)^(
aiida_quantumespresso/calculations/pwimmigrant.*|
aiida_quantumespresso/parsers/.*|
docs/.*|
tests/.*(?<!\.py)$
)$
- repo: https://github.com/pre-commit/mirrors-yapf
rev: v0.30.0
hooks:
- id: yapf
name: yapf
types: [python]
args: ['-i']

- id: prospector
language: system
types: [file, python]
exclude: *exclude_files
name: prospector
description: 'This hook runs Prospector: https://github.com/landscapeio/prospector'
entry: prospector

- id: version-number
name: Check consistency in version number
entry: python ./utils/validate_version_number.py
args: ['version']
language: system
files: >-
(?x)^(
setup.json|
aiida_quantumespresso/__init__.py|
./utils/validate_version_number.py|
)$
pass_filenames: false

- repo: https://github.com/python-modernize/python-modernize.git
rev: a234ce4e185cf77a55632888f1811d83b4ad9ef2
hooks:
- id: python-modernize
exclude: >
(?x)^(
docs/.*|
examples/.*
)$
args:
- --write
- --nobackups
- repo: local
hooks:
- id: version-number
name: Check consistency in version number
entry: python ./utils/validate_version_number.py
args: ['version']
language: system
files: >-
(?x)^(
setup.json|
aiida_quantumespresso/__init__.py|
./utils/validate_version_number.py|
)$
pass_filenames: false
16 changes: 0 additions & 16 deletions .prospector.yaml

This file was deleted.

3 changes: 2 additions & 1 deletion .pylintrc
Original file line number Diff line number Diff line change
Expand Up @@ -62,7 +62,8 @@ disable=bad-continuation,
no-else-raise,
useless-object-inheritance,
inconsistent-return-statements,
import-outside-toplevel
import-outside-toplevel,
duplicate-code

# Enable the message, report, category or checker with the given id(s). You can
# either give multiple identifier separated by comma (,) or put this option
Expand Down
5 changes: 3 additions & 2 deletions .style.yapf
Original file line number Diff line number Diff line change
@@ -1,7 +1,8 @@
[style]
based_on_style = google
align_closing_bracket_with_visual_indent = true
coalesce_brackets = true
column_limit = 120
dedent_closing_brackets = true
coalesce_brackets = true
indent_dictionary_value = false
split_arguments_when_comma_terminated = true
indent_dictionary_value = false
20 changes: 19 additions & 1 deletion CHANGELOG.md
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@@ -1,6 +1,24 @@
## v3.1.0:

### Changes
- Drop Python 2 support [[#515]](https://github.com/aiidateam/aiida-quantumespresso/pull/515)
- Move calcfunctions to `aiida_quantumespresso.calculations.functions` [[#520]](https://github.com/aiidateam/aiida-quantumespresso/pull/520)
- Replace builtin `BaseRestartWorkChain` with the one from `aiida-core` [[#519]](https://github.com/aiidateam/aiida-quantumespresso/pull/519)

### Features
- `PpCalculation`: reinstate the `settings` input node [[#537]](https://github.com/aiidateam/aiida-quantumespresso/pull/537)
- `PpCalculation`: add support for retrieving and parsing multiple files [[#533]](https://github.com/aiidateam/aiida-quantumespresso/pull/533)

### Bug fixes
- `PpParser`: improve the Gaussian cube file parsing algorithm. [[#535]](https://github.com/aiidateam/aiida-quantumespresso/pull/535)
- `PpParser`: fix whitespace bug in the `parse_gnuplot2D` method [[#534]](https://github.com/aiidateam/aiida-quantumespresso/pull/534)
- Fix import or `URLError` which has been removed in `xmlschema` [[#524]](https://github.com/aiidateam/aiida-quantumespresso/pull/524)


## v3.0.0:
This is the first version to support `aiida-core~=1.0` and since the API of `aiida-core` changed significantly, the code of `aiida-quantumespresso` did as well.
This means that `aiida-quantumespresso` `v2.0` and `v3.0` are fundamentally incompatible, which is why we do not include an explicit change log list.

**TODO**

## v2.1.0:
Minor release adding a new feature, fixing a critical bug in `PwParser` and reducing the size of the package
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2 changes: 1 addition & 1 deletion LICENSE.txt
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@@ -1,6 +1,6 @@
The MIT License (MIT)

Copyright (c), 2015-2017, ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE
Copyright (c), 2015-2020, ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE
(Theory and Simulation of Materials (THEOS) and National Centre for
Computational Design and Discovery of Novel Materials (NCCR MARVEL)).
All rights reserved.
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1 change: 0 additions & 1 deletion MANIFEST.in
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Expand Up @@ -2,4 +2,3 @@ include setup.json
include LICENSE.txt
include aiida_quantumespresso/utils/protocols/*.json
include aiida_quantumespresso/parsers/parse_xml/pw/schemas/*.xsd
include utils/*.py
5 changes: 3 additions & 2 deletions README.md
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@@ -1,6 +1,6 @@
# `aiida-quantumespresso`
[![PyPI version](https://badge.fury.io/py/aiida-quantumespresso.svg)](https://badge.fury.io/py/aiida-quantumespresso)
[![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.python.org/pypi/aiida-quantumespresso/3.0.0a6/)
[![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.python.org/pypi/aiida-quantumespresso)
[![Build Status](https://github.com/aiidateam/aiida-quantumespresso/workflows/aiida-quantumespresso/badge.svg?branch=develop&event=push)](https://github.com/aiidateam/aiida-quantumespresso/actions)
[![Docs status](https://readthedocs.org/projects/aiida-quantumespresso/badge)](http://aiida-quantumespresso.readthedocs.io/)

Expand All @@ -10,7 +10,8 @@ This is the official AiiDA plugin for [Quantum ESPRESSO](https://www.quantum-esp

| Plugin | AiiDA | Python |
|-|-|-|
| `v3.0.0 < v4.0.0` | <img class="svg-badge" title="Compatible with aiida-core >=1.0.0,<1.1.0" src="https://img.shields.io/badge/AiiDA->=1.0.0,<1.1.0-007ec6.svg?logo=data%3Aimage%2Fpng%3Bbase64%2CiVBORw0KGgoAAAANSUhEUgAAACMAAAAhCAYAAABTERJSAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAAFhgAABYYBG6Yz4AAAABl0RVh0U29mdHdhcmUAd3d3Lmlua3NjYXBlLm9yZ5vuPBoAAAUbSURBVFiFzZhrbFRVEMd%2Fc%2B5uu6UUbIFC%2FUAUVEQCLbQJBIiBDyiImJiIhmohYNCkqJAQxASLF8tDgYRHBLXRhIcKNtFEhVDgAxBJqgmVh4JEKg3EIn2QYqBlt917xg%2BFss%2ByaDHOtzsz5z%2B%2FuZl7ztmF%2F5HJvxVQN6cPYX8%2FPLnOmsvNAvqfwuib%2FbNIk9cQeQnLcKRL5xLIV%2Fic9eJeunjPYbRs4FjQSpTB3aS1IpRKeeOOewajy%2FKKEO8Q0DuVdKy8IqsbPulxGHUfCBBu%2BwUYGuFuBTK7wQnht6PEbf4tlRomVRjCbXNjQEB0AyrFQOL5ENIJm7dTLZE6DPJCnEtFZVXDLny%2B4Sjv0PmmYu1ZdUek9RiMgoDmJ8V0L7XJqsZ3UW8YsBOwEeHeeFce7jEYXBy0m9m4BbXqSj2%2Bxnkg26MCVrN6DEZcwggtd8pTFx%2Fh3B9B50YLaFOPwXQKUt0tBLegtSomfBlfY13PwijbEnhztGzgJsK5h9W9qeWwBqjvyhB2iBs1Qz0AU974DciRGO8CVN8AJhAeMAdA3KbrKEtvxhsI%2B9emWiJlGBEU680Cfk%2BSsVqXZvcFYGXjF8ABVJ%2BTNfVXehyms1zzn1gmIOxLEB6E31%2FWBe5rnCarmo7elf7dJEeaLh80GasliI5F6Q9cAz1GY1OJVNDxTzQTw7iY%2FHEZRQY7xqJ9RU2LFe%2FYqakdP911ha0XhjjiTVAkDwgatWfCGeYocx8M3glG8g8EXhSrLrHnEFJ5Ymow%2FkhIYv6ttYUW1iFmEqqxdVoUs9FmsDYSqmtmJh3Cl1%2BVtl2s7owDUdocR5bceiyoSivGTT5vzpbzL1uoBpmcAAQgW7ArnKD9ng9rc%2BNgrobSNwpSkkhcRN%2BvmXLjIsDovYHHEfmsYFygPAnIDEQrQPzJYCOaLHLUfIt7Oq0LJn9fxkSgNCb1qEIQ5UKgT%2Fs6gJmVOOroJhQBXVqw118QtWLdyUxEP45sUpSzqP7RDdFYMyB9UReMiF1MzPwoUqHt8hjGFFeP5wZAbZ%2F0%2BcAtAAcji6LeSq%2FMYiAvSsdw3GtrfVSVFUBbIhwRWYR7yOcr%2FBi%2FB1MSJZ16JlgH1AGM3EO2QnmMyrSbTSiACgFBv4yCUapZkt9qwWVL7aeOyHvArJjm8%2Fz9BhdI4XcZgz2%2FvRALosjsk1ODOyMcJn9%2FYI6IrkS5vxMGdUwou2YKfyVqJpn5t9aNs3gbQMbdbkxnGdsr4bTHm2AxWo9yNZK4PXR3uzhAh%2BM0AZejnCrGdy0UvJxl0oMKgWSLR%2B1LH2aE9ViejiFs%2BXn6bTjng3MlIhJ1I1TkuLdg6OcAbD7Xx%2Bc3y9TrWAiSHqVkbZ2v9ilCo6s4AjwZCzFyD9mOL305nV9aonvsQeT2L0gVk4OwOJqXXVRW7naaxswDKVdlYLyMXAnntteYmws2xcVVZzq%2BtHPAooQggmJkc6TLSusOiL4RKgwzzYU1iFQgiUBA1H7E8yPau%2BZl9P7AblVNebtHqTgxLfRqrNvZWjsHZFuqMqKcDWdlFjF7UGvX8Jn24DyEAykJwNcdg0OvJ4p5pQ9tV6SMlP4A0PNh8aYze1ArROyUNTNouy8tNF3Rt0CSXb6bRFl4%2FIfQzNMjaE9WwpYOWQnOdEF%2BTdJNO0iFh7%2BI0kfORzQZb6P2kymS9oTxzBiM9rUqLWr1WE5G6ODhycQd%2FUnNVeMbcH68hYkGycNoUNWc8fxaxfwhDbHpfwM5oeTY7rUX8QAAAABJRU5ErkJggg%3D%3D"> | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso/3.0.0a6.svg)](https://pypi.org/project/aiida-quantumespresso/3.0.0a6/) |
| `v3.1.0 < v4.0.0` | <img class="svg-badge" title="Compatible with aiida-core >=1.2.0,<2.0.0" src="https://img.shields.io/badge/AiiDA->=1.2.0,<2.0.0-007ec6.svg?logo=data%3Aimage%2Fpng%3Bbase64%2CiVBORw0KGgoAAAANSUhEUgAAACMAAAAhCAYAAABTERJSAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAAFhgAABYYBG6Yz4AAAABl0RVh0U29mdHdhcmUAd3d3Lmlua3NjYXBlLm9yZ5vuPBoAAAUbSURBVFiFzZhrbFRVEMd%2Fc%2B5uu6UUbIFC%2FUAUVEQCLbQJBIiBDyiImJiIhmohYNCkqJAQxASLF8tDgYRHBLXRhIcKNtFEhVDgAxBJqgmVh4JEKg3EIn2QYqBlt917xg%2BFss%2ByaDHOtzsz5z%2B%2FuZl7ztmF%2F5HJvxVQN6cPYX8%2FPLnOmsvNAvqfwuib%2FbNIk9cQeQnLcKRL5xLIV%2Fic9eJeunjPYbRs4FjQSpTB3aS1IpRKeeOOewajy%2FKKEO8Q0DuVdKy8IqsbPulxGHUfCBBu%2BwUYGuFuBTK7wQnht6PEbf4tlRomVRjCbXNjQEB0AyrFQOL5ENIJm7dTLZE6DPJCnEtFZVXDLny%2B4Sjv0PmmYu1ZdUek9RiMgoDmJ8V0L7XJqsZ3UW8YsBOwEeHeeFce7jEYXBy0m9m4BbXqSj2%2Bxnkg26MCVrN6DEZcwggtd8pTFx%2Fh3B9B50YLaFOPwXQKUt0tBLegtSomfBlfY13PwijbEnhztGzgJsK5h9W9qeWwBqjvyhB2iBs1Qz0AU974DciRGO8CVN8AJhAeMAdA3KbrKEtvxhsI%2B9emWiJlGBEU680Cfk%2BSsVqXZvcFYGXjF8ABVJ%2BTNfVXehyms1zzn1gmIOxLEB6E31%2FWBe5rnCarmo7elf7dJEeaLh80GasliI5F6Q9cAz1GY1OJVNDxTzQTw7iY%2FHEZRQY7xqJ9RU2LFe%2FYqakdP911ha0XhjjiTVAkDwgatWfCGeYocx8M3glG8g8EXhSrLrHnEFJ5Ymow%2FkhIYv6ttYUW1iFmEqqxdVoUs9FmsDYSqmtmJh3Cl1%2BVtl2s7owDUdocR5bceiyoSivGTT5vzpbzL1uoBpmcAAQgW7ArnKD9ng9rc%2BNgrobSNwpSkkhcRN%2BvmXLjIsDovYHHEfmsYFygPAnIDEQrQPzJYCOaLHLUfIt7Oq0LJn9fxkSgNCb1qEIQ5UKgT%2Fs6gJmVOOroJhQBXVqw118QtWLdyUxEP45sUpSzqP7RDdFYMyB9UReMiF1MzPwoUqHt8hjGFFeP5wZAbZ%2F0%2BcAtAAcji6LeSq%2FMYiAvSsdw3GtrfVSVFUBbIhwRWYR7yOcr%2FBi%2FB1MSJZ16JlgH1AGM3EO2QnmMyrSbTSiACgFBv4yCUapZkt9qwWVL7aeOyHvArJjm8%2Fz9BhdI4XcZgz2%2FvRALosjsk1ODOyMcJn9%2FYI6IrkS5vxMGdUwou2YKfyVqJpn5t9aNs3gbQMbdbkxnGdsr4bTHm2AxWo9yNZK4PXR3uzhAh%2BM0AZejnCrGdy0UvJxl0oMKgWSLR%2B1LH2aE9ViejiFs%2BXn6bTjng3MlIhJ1I1TkuLdg6OcAbD7Xx%2Bc3y9TrWAiSHqVkbZ2v9ilCo6s4AjwZCzFyD9mOL305nV9aonvsQeT2L0gVk4OwOJqXXVRW7naaxswDKVdlYLyMXAnntteYmws2xcVVZzq%2BtHPAooQggmJkc6TLSusOiL4RKgwzzYU1iFQgiUBA1H7E8yPau%2BZl9P7AblVNebtHqTgxLfRqrNvZWjsHZFuqMqKcDWdlFjF7UGvX8Jn24DyEAykJwNcdg0OvJ4p5pQ9tV6SMlP4A0PNh8aYze1ArROyUNTNouy8tNF3Rt0CSXb6bRFl4%2FIfQzNMjaE9WwpYOWQnOdEF%2BTdJNO0iFh7%2BI0kfORzQZb6P2kymS9oTxzBiM9rUqLWr1WE5G6ODhycQd%2FUnNVeMbcH68hYkGycNoUNWc8fxaxfwhDbHpfwM5oeTY7rUX8QAAAABJRU5ErkJggg%3D%3D"> | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.org/project/aiida-quantumespresso.svg) |
| `v3.0.0 < v3.1.0` | <img class="svg-badge" title="Compatible with aiida-core >=1.0.0,<1.1.0" src="https://img.shields.io/badge/AiiDA->=1.0.0,<1.1.0-007ec6.svg?logo=data%3Aimage%2Fpng%3Bbase64%2CiVBORw0KGgoAAAANSUhEUgAAACMAAAAhCAYAAABTERJSAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAAFhgAABYYBG6Yz4AAAABl0RVh0U29mdHdhcmUAd3d3Lmlua3NjYXBlLm9yZ5vuPBoAAAUbSURBVFiFzZhrbFRVEMd%2Fc%2B5uu6UUbIFC%2FUAUVEQCLbQJBIiBDyiImJiIhmohYNCkqJAQxASLF8tDgYRHBLXRhIcKNtFEhVDgAxBJqgmVh4JEKg3EIn2QYqBlt917xg%2BFss%2ByaDHOtzsz5z%2B%2FuZl7ztmF%2F5HJvxVQN6cPYX8%2FPLnOmsvNAvqfwuib%2FbNIk9cQeQnLcKRL5xLIV%2Fic9eJeunjPYbRs4FjQSpTB3aS1IpRKeeOOewajy%2FKKEO8Q0DuVdKy8IqsbPulxGHUfCBBu%2BwUYGuFuBTK7wQnht6PEbf4tlRomVRjCbXNjQEB0AyrFQOL5ENIJm7dTLZE6DPJCnEtFZVXDLny%2B4Sjv0PmmYu1ZdUek9RiMgoDmJ8V0L7XJqsZ3UW8YsBOwEeHeeFce7jEYXBy0m9m4BbXqSj2%2Bxnkg26MCVrN6DEZcwggtd8pTFx%2Fh3B9B50YLaFOPwXQKUt0tBLegtSomfBlfY13PwijbEnhztGzgJsK5h9W9qeWwBqjvyhB2iBs1Qz0AU974DciRGO8CVN8AJhAeMAdA3KbrKEtvxhsI%2B9emWiJlGBEU680Cfk%2BSsVqXZvcFYGXjF8ABVJ%2BTNfVXehyms1zzn1gmIOxLEB6E31%2FWBe5rnCarmo7elf7dJEeaLh80GasliI5F6Q9cAz1GY1OJVNDxTzQTw7iY%2FHEZRQY7xqJ9RU2LFe%2FYqakdP911ha0XhjjiTVAkDwgatWfCGeYocx8M3glG8g8EXhSrLrHnEFJ5Ymow%2FkhIYv6ttYUW1iFmEqqxdVoUs9FmsDYSqmtmJh3Cl1%2BVtl2s7owDUdocR5bceiyoSivGTT5vzpbzL1uoBpmcAAQgW7ArnKD9ng9rc%2BNgrobSNwpSkkhcRN%2BvmXLjIsDovYHHEfmsYFygPAnIDEQrQPzJYCOaLHLUfIt7Oq0LJn9fxkSgNCb1qEIQ5UKgT%2Fs6gJmVOOroJhQBXVqw118QtWLdyUxEP45sUpSzqP7RDdFYMyB9UReMiF1MzPwoUqHt8hjGFFeP5wZAbZ%2F0%2BcAtAAcji6LeSq%2FMYiAvSsdw3GtrfVSVFUBbIhwRWYR7yOcr%2FBi%2FB1MSJZ16JlgH1AGM3EO2QnmMyrSbTSiACgFBv4yCUapZkt9qwWVL7aeOyHvArJjm8%2Fz9BhdI4XcZgz2%2FvRALosjsk1ODOyMcJn9%2FYI6IrkS5vxMGdUwou2YKfyVqJpn5t9aNs3gbQMbdbkxnGdsr4bTHm2AxWo9yNZK4PXR3uzhAh%2BM0AZejnCrGdy0UvJxl0oMKgWSLR%2B1LH2aE9ViejiFs%2BXn6bTjng3MlIhJ1I1TkuLdg6OcAbD7Xx%2Bc3y9TrWAiSHqVkbZ2v9ilCo6s4AjwZCzFyD9mOL305nV9aonvsQeT2L0gVk4OwOJqXXVRW7naaxswDKVdlYLyMXAnntteYmws2xcVVZzq%2BtHPAooQggmJkc6TLSusOiL4RKgwzzYU1iFQgiUBA1H7E8yPau%2BZl9P7AblVNebtHqTgxLfRqrNvZWjsHZFuqMqKcDWdlFjF7UGvX8Jn24DyEAykJwNcdg0OvJ4p5pQ9tV6SMlP4A0PNh8aYze1ArROyUNTNouy8tNF3Rt0CSXb6bRFl4%2FIfQzNMjaE9WwpYOWQnOdEF%2BTdJNO0iFh7%2BI0kfORzQZb6P2kymS9oTxzBiM9rUqLWr1WE5G6ODhycQd%2FUnNVeMbcH68hYkGycNoUNWc8fxaxfwhDbHpfwM5oeTY7rUX8QAAAABJRU5ErkJggg%3D%3D"> | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso/3.0.0.svg)](https://pypi.org/project/aiida-quantumespresso/3.0.0/) |
| `v2.0.0 < v3.0.0` | <img class="svg-badge" title="Compatible with aiida-core >=0.12,<1.0.0" src="https://img.shields.io/badge/AiiDA->=0.12,<1.0.0-007ec6.svg?logo=data%3Aimage%2Fpng%3Bbase64%2CiVBORw0KGgoAAAANSUhEUgAAACMAAAAhCAYAAABTERJSAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAAFhgAABYYBG6Yz4AAAABl0RVh0U29mdHdhcmUAd3d3Lmlua3NjYXBlLm9yZ5vuPBoAAAUbSURBVFiFzZhrbFRVEMd%2Fc%2B5uu6UUbIFC%2FUAUVEQCLbQJBIiBDyiImJiIhmohYNCkqJAQxASLF8tDgYRHBLXRhIcKNtFEhVDgAxBJqgmVh4JEKg3EIn2QYqBlt917xg%2BFss%2ByaDHOtzsz5z%2B%2FuZl7ztmF%2F5HJvxVQN6cPYX8%2FPLnOmsvNAvqfwuib%2FbNIk9cQeQnLcKRL5xLIV%2Fic9eJeunjPYbRs4FjQSpTB3aS1IpRKeeOOewajy%2FKKEO8Q0DuVdKy8IqsbPulxGHUfCBBu%2BwUYGuFuBTK7wQnht6PEbf4tlRomVRjCbXNjQEB0AyrFQOL5ENIJm7dTLZE6DPJCnEtFZVXDLny%2B4Sjv0PmmYu1ZdUek9RiMgoDmJ8V0L7XJqsZ3UW8YsBOwEeHeeFce7jEYXBy0m9m4BbXqSj2%2Bxnkg26MCVrN6DEZcwggtd8pTFx%2Fh3B9B50YLaFOPwXQKUt0tBLegtSomfBlfY13PwijbEnhztGzgJsK5h9W9qeWwBqjvyhB2iBs1Qz0AU974DciRGO8CVN8AJhAeMAdA3KbrKEtvxhsI%2B9emWiJlGBEU680Cfk%2BSsVqXZvcFYGXjF8ABVJ%2BTNfVXehyms1zzn1gmIOxLEB6E31%2FWBe5rnCarmo7elf7dJEeaLh80GasliI5F6Q9cAz1GY1OJVNDxTzQTw7iY%2FHEZRQY7xqJ9RU2LFe%2FYqakdP911ha0XhjjiTVAkDwgatWfCGeYocx8M3glG8g8EXhSrLrHnEFJ5Ymow%2FkhIYv6ttYUW1iFmEqqxdVoUs9FmsDYSqmtmJh3Cl1%2BVtl2s7owDUdocR5bceiyoSivGTT5vzpbzL1uoBpmcAAQgW7ArnKD9ng9rc%2BNgrobSNwpSkkhcRN%2BvmXLjIsDovYHHEfmsYFygPAnIDEQrQPzJYCOaLHLUfIt7Oq0LJn9fxkSgNCb1qEIQ5UKgT%2Fs6gJmVOOroJhQBXVqw118QtWLdyUxEP45sUpSzqP7RDdFYMyB9UReMiF1MzPwoUqHt8hjGFFeP5wZAbZ%2F0%2BcAtAAcji6LeSq%2FMYiAvSsdw3GtrfVSVFUBbIhwRWYR7yOcr%2FBi%2FB1MSJZ16JlgH1AGM3EO2QnmMyrSbTSiACgFBv4yCUapZkt9qwWVL7aeOyHvArJjm8%2Fz9BhdI4XcZgz2%2FvRALosjsk1ODOyMcJn9%2FYI6IrkS5vxMGdUwou2YKfyVqJpn5t9aNs3gbQMbdbkxnGdsr4bTHm2AxWo9yNZK4PXR3uzhAh%2BM0AZejnCrGdy0UvJxl0oMKgWSLR%2B1LH2aE9ViejiFs%2BXn6bTjng3MlIhJ1I1TkuLdg6OcAbD7Xx%2Bc3y9TrWAiSHqVkbZ2v9ilCo6s4AjwZCzFyD9mOL305nV9aonvsQeT2L0gVk4OwOJqXXVRW7naaxswDKVdlYLyMXAnntteYmws2xcVVZzq%2BtHPAooQggmJkc6TLSusOiL4RKgwzzYU1iFQgiUBA1H7E8yPau%2BZl9P7AblVNebtHqTgxLfRqrNvZWjsHZFuqMqKcDWdlFjF7UGvX8Jn24DyEAykJwNcdg0OvJ4p5pQ9tV6SMlP4A0PNh8aYze1ArROyUNTNouy8tNF3Rt0CSXb6bRFl4%2FIfQzNMjaE9WwpYOWQnOdEF%2BTdJNO0iFh7%2BI0kfORzQZb6P2kymS9oTxzBiM9rUqLWr1WE5G6ODhycQd%2FUnNVeMbcH68hYkGycNoUNWc8fxaxfwhDbHpfwM5oeTY7rUX8QAAAABJRU5ErkJggg%3D%3D"> | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso/2.1.svg)](https://pypi.python.org/pypi/aiida-quantumespresso/2.1.0/) |

## Installation
Expand Down
3 changes: 2 additions & 1 deletion aiida_quantumespresso/__init__.py
Original file line number Diff line number Diff line change
@@ -1,2 +1,3 @@
# -*- coding: utf-8 -*-
"""The official AiiDA plugin for Quantum ESPRESSO."""
__version__ = '3.0.0'
__version__ = '3.1.0'
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