diff --git a/README.md b/README.md index 56c38ab..295662f 100644 --- a/README.md +++ b/README.md @@ -33,6 +33,7 @@ Current release info | --- | --- | --- | --- | | [![Conda Recipe](https://img.shields.io/badge/recipe-aiida-green.svg)](https://anaconda.org/conda-forge/aiida) | [![Conda Downloads](https://img.shields.io/conda/dn/conda-forge/aiida.svg)](https://anaconda.org/conda-forge/aiida) | [![Conda Version](https://img.shields.io/conda/vn/conda-forge/aiida.svg)](https://anaconda.org/conda-forge/aiida) | [![Conda Platforms](https://img.shields.io/conda/pn/conda-forge/aiida.svg)](https://anaconda.org/conda-forge/aiida) | | [![Conda Recipe](https://img.shields.io/badge/recipe-aiida--core-green.svg)](https://anaconda.org/conda-forge/aiida-core) | [![Conda Downloads](https://img.shields.io/conda/dn/conda-forge/aiida-core.svg)](https://anaconda.org/conda-forge/aiida-core) | [![Conda Version](https://img.shields.io/conda/vn/conda-forge/aiida-core.svg)](https://anaconda.org/conda-forge/aiida-core) | [![Conda Platforms](https://img.shields.io/conda/pn/conda-forge/aiida-core.svg)](https://anaconda.org/conda-forge/aiida-core) | +| [![Conda Recipe](https://img.shields.io/badge/recipe-aiida--core.atomic_tools-green.svg)](https://anaconda.org/conda-forge/aiida-core.atomic_tools) | [![Conda Downloads](https://img.shields.io/conda/dn/conda-forge/aiida-core.atomic_tools.svg)](https://anaconda.org/conda-forge/aiida-core.atomic_tools) | [![Conda Version](https://img.shields.io/conda/vn/conda-forge/aiida-core.atomic_tools.svg)](https://anaconda.org/conda-forge/aiida-core.atomic_tools) | [![Conda Platforms](https://img.shields.io/conda/pn/conda-forge/aiida-core.atomic_tools.svg)](https://anaconda.org/conda-forge/aiida-core.atomic_tools) | | [![Conda Recipe](https://img.shields.io/badge/recipe-aiida--core.services-green.svg)](https://anaconda.org/conda-forge/aiida-core.services) | [![Conda Downloads](https://img.shields.io/conda/dn/conda-forge/aiida-core.services.svg)](https://anaconda.org/conda-forge/aiida-core.services) | [![Conda Version](https://img.shields.io/conda/vn/conda-forge/aiida-core.services.svg)](https://anaconda.org/conda-forge/aiida-core.services) | [![Conda Platforms](https://img.shields.io/conda/pn/conda-forge/aiida-core.services.svg)](https://anaconda.org/conda-forge/aiida-core.services) | Installing aiida @@ -45,16 +46,16 @@ conda config --add channels conda-forge conda config --set channel_priority strict ``` -Once the `conda-forge` channel has been enabled, `aiida, aiida-core, aiida-core.services` can be installed with `conda`: +Once the `conda-forge` channel has been enabled, `aiida, aiida-core, aiida-core.atomic_tools, aiida-core.services` can be installed with `conda`: ``` -conda install aiida aiida-core aiida-core.services +conda install aiida aiida-core aiida-core.atomic_tools aiida-core.services ``` or with `mamba`: ``` -mamba install aiida aiida-core aiida-core.services +mamba install aiida aiida-core aiida-core.atomic_tools aiida-core.services ``` It is possible to list all of the versions of `aiida` available on your platform with `conda`: diff --git a/recipe/meta.yaml b/recipe/meta.yaml index fe7221f..ca46354 100644 --- a/recipe/meta.yaml +++ b/recipe/meta.yaml @@ -1,11 +1,12 @@ # Set Version and Build-Number {% set version = "2.0.1" %} -{% set build = 3 %} +{% set build = 4 %} # Set names for the AiiDA Meta-Package and accompanying Sub-Packages {% set aiidameta = "aiida" %} {% set aiidacore = "aiida-core" %} {% set aiidaservice = "aiida-core.services" %} +{% set aiida_atomic_tools = "aiida-core.atomic_tools" %} # Define the Source and AiiDA Meta-Package package: @@ -71,7 +72,7 @@ outputs: - upf_to_json ~=0.9.2 - wrapt ~=1.11.1 run_constrained: - - {{ aiidaservice }} =={{ version }} + - {{ pin_subpackage(aiidaservice, exact=True) }} test: requires: - pip @@ -103,6 +104,25 @@ outputs: - postgres --help - rabbitmqctl help + - name: {{ aiida_atomic_tools }} + build: + noarch: python + requirements: + run: + - {{ pin_subpackage(aiidacore, exact=True) }} + - ase ~=3.18 + - matplotlib-base ~=3.3,>=3.3.4 + - pycifrw ~=4.4 + - pymatgen >=2019.7.2,<=2022.1.9,!=2019.9.7 + - pymysql ~=0.9.3 + - seekpath ~=1.9,>=1.9.3 + - spglib ~=1.14 + test: + requires: + - pip + commands: + - pip check + about: home: http://aiida.net license: MIT