From 9364af4197b89b32fc95f252d4d7a08d36943dbe Mon Sep 17 00:00:00 2001 From: Marnik Bercx Date: Wed, 10 Aug 2022 20:40:53 +0200 Subject: [PATCH] Release `v4.0.0` --- CHANGELOG.md | 40 +++++++++++++++++++++++++++ README.md | 23 +++++++++------ src/aiida_quantumespresso/__init__.py | 2 +- 3 files changed, 56 insertions(+), 9 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 7e3e9f620..ea316437b 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,3 +1,43 @@ +## v4.0.0 + +This major release mainly provides support for `aiida-core` v2.0, as well as the `xspectra.x` code of Quantum ESPRESSO. +Version 7.1 of Quantum ESPRESSO is also now supported. +Note that in line with our new [compatibility policy](https://github.com/aiidateam/aiida-quantumespresso#compatibility-matrix), from this major version onwards we will no longer be supporting Quantum ESPRESSO versions below v6.6. + +### New + +- `PhBaseWorkChain`: Add a first draft for the protocols [[#810]](https://github.com/aiidateam/aiida-quantumespresso/pull/810) +- Add the `XspectraCalculation` and `XspectraParser` plugins [[#815]](https://github.com/aiidateam/aiida-quantumespresso/pull/815) + +### Improvements + +- `PwCalculation`: allow regex patterns in detect_important_message [[#771]](https://github.com/aiidateam/aiida-quantumespresso/pull/771) +- Parsers: add exception title to `ERROR_UNEXPECTED_PARSER_EXCEPTION` [[#793]](https://github.com/aiidateam/aiida-quantumespresso/pull/793) +- `CalcJob`: simplify `parent_folder` handling [[#805]](https://github.com/aiidateam/aiida-quantumespresso/pull/805) +- `MatDynCalculation`: use validator to check `flfrc` input [[#814]](https://github.com/aiidateam/aiida-quantumespresso/pull/814) +- `CpParser`: add stresses and fix for QE v7.0 [[#786]](https://github.com/aiidateam/aiida-quantumespresso/pull/786) +- `PwParser`: Add support for QE v7.1 [[#822]](https://github.com/aiidateam/aiida-quantumespresso/pull/822) + +### Bug Fixes + +- `PhCalculation`: Fix bug when `only_initialization=True` [[#813]](https://github.com/aiidateam/aiida-quantumespresso/pull/813) + +### Devops + +- Devops: fix the nightly build [[#784]](https://github.com/aiidateam/aiida-quantumespresso/pull/784) +- DevOps: Move the source directory into `src/` [[#812]](https://github.com/aiidateam/aiida-quantumespresso/pull/812) +- DevOps: update nightly to show as failed on error [[#817]](https://github.com/aiidateam/aiida-quantumespresso/pull/817) +- DevOps: only run Slack notification if tests failed [[#819]](https://github.com/aiidateam/aiida-quantumespresso/pull/819) +- DevOps: address deprecation warnings [[#820]](https://github.com/aiidateam/aiida-quantumespresso/pull/820) + +### Dependencies + +- Dependencies: put upper limit markupsafe<2.1 [[#790]](https://github.com/aiidateam/aiida-quantumespresso/pull/790) +- Dependencies: Update Python requirements [[#803]](https://github.com/aiidateam/aiida-quantumespresso/pull/803) +- Dependencies: Update requirement for `aiida-core~=2.0` [[#804]](https://github.com/aiidateam/aiida-quantumespresso/pull/804) +- Refactor: Additional compatibility for `aiida-core` v2.0 [[#806]](https://github.com/aiidateam/aiida-quantumespresso/pull/806) +- Remove the use of deprecated distutils package [[#808]](https://github.com/aiidateam/aiida-quantumespresso/pull/808) + ## v3.5.2 ### New diff --git a/README.md b/README.md index bbc7adcd9..4bfa01a16 100644 --- a/README.md +++ b/README.md @@ -12,13 +12,13 @@ The matrix below assumes the user always install the latest patch release of the | Plugin | AiiDA | Python | Quantum ESPRESSO | |-|-|-|-| -| `v4.0 < v5.0` | ![Compatibility for v4.0][AiiDA v4.0] | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.org/project/aiida-quantumespresso.svg) | ![Quantum ESPRESSO compatibility][QE v6-7] | -| `v3.5 < v4.0` | ![Compatibility for v3.5][AiiDA v3.5] | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.org/project/aiida-quantumespresso.svg) | ![Quantum ESPRESSO compatibility][QE v6-7] | -| `v3.4 < v3.5` | ![Compatibility for v3.4][AiiDA v3.4] | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.org/project/aiida-quantumespresso.svg) | ![Quantum ESPRESSO compatibility][QE v6] | -| `v3.3 < v3.4` | ![Compatibility for v3.3][AiiDA v3.3] | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.org/project/aiida-quantumespresso.svg) | ![Quantum ESPRESSO compatibility][QE v6] | -| `v3.1 < v3.3` | ![Compatibility for v3.1][AiiDA v3.1] | | ![Quantum ESPRESSO compatibility][QE v6] | -| `v3.0 < v3.1` | ![Compatibility for v3.0][AiiDA v3.0] | | ![Quantum ESPRESSO compatibility][QE v6] | -| `v2.0 < v3.0` | ![Compatibility for v2.0][AiiDA v2.0] | | ![Quantum ESPRESSO compatibility][QE v6] | +| `v4.0 < v5.0` | ![Compatibility for v4.0][AiiDA v4.0] | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.org/project/aiida-quantumespresso) | ![Quantum ESPRESSO compatibility][QE v6.6-7.1] | +| `v3.5 < v4.0` | ![Compatibility for v3.5][AiiDA v3.5] | [![PyPI pyversions][Python v3.6-v3.9]](https://pypi.org/project/aiida-quantumespresso/3.5.2/) | ![Quantum ESPRESSO compatibility][QE v6-7] | +| `v3.4 < v3.5` | ![Compatibility for v3.4][AiiDA v3.4] | [![PyPI pyversions][Python v3.6-v3.9]](https://pypi.org/project/aiida-quantumespresso/3.4.2/) | ![Quantum ESPRESSO compatibility][QE v6] | +| `v3.3 < v3.4` | ![Compatibility for v3.3][AiiDA v3.3] | [![PyPI pyversions][Python v3.6-v3.8]](https://pypi.org/project/aiida-quantumespresso/3.3.1/) | ![Quantum ESPRESSO compatibility][QE v6] | +| `v3.1 < v3.3` | ![Compatibility for v3.1][AiiDA v3.1] | [![PyPI pyversions][Python v3.5-v3.8]](https://pypi.org/project/aiida-quantumespresso/3.2.1/) | ![Quantum ESPRESSO compatibility][QE v6] | +| `v3.0 < v3.1` | ![Compatibility for v3.0][AiiDA v3.0] | [![PyPI pyversions][Python v2.7-v3.8]](https://pypi.org/project/aiida-quantumespresso/3.0.0/) | ![Quantum ESPRESSO compatibility][QE v6] | +| `v2.0 < v3.0` | ![Compatibility for v2.0][AiiDA v2.0] | [![PyPI pyversions][Python v2.7-v3.8]](https://pypi.org/project/aiida-quantumespresso/2.1.0/) | ![Quantum ESPRESSO compatibility][QE v6] | Starting from `aiida-quantumespresso==4.0`, the last three minor versions of Quantum ESPRESSO are supported. Older versions are supported up to a maximum of two years. @@ -110,5 +110,12 @@ We acknowledge support from: [AiiDA v3.1]: https://img.shields.io/badge/AiiDA->=1.2.0,<2.0.0-007ec6.svg?logo=data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAACMAAAAhCAYAAABTERJSAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAAFhgAABYYBG6Yz4AAAABl0RVh0U29mdHdhcmUAd3d3Lmlua3NjYXBlLm9yZ5vuPBoAAAUbSURBVFiFzZhrbFRVEMd%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 [AiiDA v3.0]: https://img.shields.io/badge/AiiDA->=1.0.0,<1.1.0-007ec6.svg?logo=data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAACMAAAAhCAYAAABTERJSAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAAFhgAABYYBG6Yz4AAAABl0RVh0U29mdHdhcmUAd3d3Lmlua3NjYXBlLm9yZ5vuPBoAAAUbSURBVFiFzZhrbFRVEMd%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 [AiiDA v2.0]: 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-[QE v6-7]: 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diff --git a/src/aiida_quantumespresso/__init__.py b/src/aiida_quantumespresso/__init__.py index cc65dff5d..e38c0b19d 100644 --- a/src/aiida_quantumespresso/__init__.py +++ b/src/aiida_quantumespresso/__init__.py @@ -1,3 +1,3 @@ # -*- coding: utf-8 -*- """The official AiiDA plugin for Quantum ESPRESSO.""" -__version__ = '3.5.2' +__version__ = '4.0.0'