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meta.yaml
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meta.yaml
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# Set Version and Build-Number
{% set version = "2.6.2" %}
{% set build = 0 %}
# 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" %}
{% set aiida_notebook = "aiida-core.notebook" %}
{% set aiida_rest = "aiida-core.rest" %}
# Define the Source and AiiDA Meta-Package
package:
name: {{ aiidameta|lower }}
version: {{ version }}
source:
url: https://pypi.io/packages/source/{{ aiidacore[0] }}/{{ aiidacore }}/aiida_core-{{ version }}.tar.gz
sha256: 3fc2c06d08111de202571c6fb68ccc6a604dc53d9e2ac414ba20cd642f7b7f0e
build:
number: {{ build }}
noarch: python
# Packages that shall be shipped when installing from the Meta-Package are
# defined here
requirements:
# explicit python dependency required to obtain same build string
# as `aiida-core` package
host:
- python
run:
- {{ pin_subpackage(aiidacore, exact=True) }}
- {{ pin_subpackage(aiidaservice) }}
# Define the available Sub-Packages
outputs:
- name: {{ aiidacore }}
build:
noarch: python
entry_points:
- verdi=aiida.cmdline.commands.cmd_verdi:verdi
script: 'python -m pip install . --no-deps --ignore-installed -vvv '
requirements:
host:
- python
- pip
- flit-core
run:
- python ~=3.9
- alembic ~=1.2
- archive-path ~=0.4.2
- aio-pika ~=6.6
- circus ~=0.18.0
- click-spinner ~=0.1.8
- click ~=8.1
- disk-objectstore ~=1.1
- docstring_parser
- get-annotations ~=0.1
- jedi <0.19
- python-graphviz ~=0.19
- ipython >=7
- jinja2 ~=3.0
- kiwipy[rmq] ~=0.7.7
- importlib-metadata ~=6.0
- numpy ~=1.21
- paramiko ~=2.7,>=2.7.2
- plumpy ~=0.21.6
- pgsu ~=0.2.1
- psutil ~=5.6
- psycopg2-binary ~=2.8
- pydantic ~=2.4
- pytz ~=2021.1
- pyyaml ~=6.0
- requests ~=2.0
- sqlalchemy ~=2.0
- tabulate >=0.8.0,<0.10.0
- tqdm ~=4.45
- upf_to_json ~=0.9.2
- wrapt ~=1.11
run_constrained:
- {{ pin_subpackage(aiidaservice) }}
test:
requires:
- pip
imports:
- aiida
- aiida.common
- aiida.common.hashing
- aiida.manage
- aiida.restapi
- aiida.schedulers
- aiida.transports
- aiida.tools
- aiida.tools.dbexporters
- aiida.tools.dbimporters
commands:
- verdi --help
- verdi --version
- pip check
- name: {{ aiidaservice }}
build:
noarch: python
requirements:
run:
- postgresql >=9.6
- rabbitmq-server >=3.7,<3.8.15
test:
commands:
- postgres --help
- rabbitmqctl help
- name: {{ aiida_atomic_tools }}
build:
noarch: python
requirements:
host:
- python
run:
- {{ pin_subpackage(aiidacore, exact=True) }}
- ase ~=3.18
- matplotlib-base ~=3.3,>=3.3.4
- pycifrw ~=4.4
- pymatgen >=2022.1.20
- pymysql ~=0.9.3
- seekpath ~=1.9,>=1.9.3
- spglib >=1.14,<3.0
test:
requires:
- pip
commands:
- pip check
- name: {{ aiida_notebook }}
build:
noarch: python
requirements:
host:
- python
run:
- {{ pin_subpackage(aiidacore, exact=True) }}
- jupyter_client ~=8.0
- jupyter ~=1.0
- notebook ~=6.1,>=6.1.5
test:
requires:
- pip
commands:
- pip check
- name: {{ aiida_rest }}
build:
noarch: python
requirements:
host:
- python
run:
- {{ pin_subpackage(aiidacore, exact=True) }}
- flask-cors ~=3.0
- flask-restful ~=0.3.7
- flask ~=2.2
- pyparsing ~=2.4
- python-memcached ~=1.59
- seekpath ~=1.9,>=1.9.3
test:
requires:
- pip
commands:
- pip check
about:
home: http://aiida.net
license: MIT
license_family: MIT
license_file: LICENSE.txt
summary: AiiDA, an automated interactive infrastructure and database for computational science
doc_url: https://aiida-core.readthedocs.io
dev_url: https://github.com/aiidateam/aiida-core
extra:
recipe-maintainers:
- ltalirz
- astamminger
- chrisjsewell
- sphuber