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Add aiida-core.atomic_tools sub-package #67

Merged
merged 10 commits into from
Jul 11, 2022
Merged

Add aiida-core.atomic_tools sub-package #67

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c39c4d3
Add aiida-core.atomic_tools sub-package
chrisjsewell Jul 9, 2022
0935f70
Update meta.yaml
chrisjsewell Jul 9, 2022
0085fde
Update meta.yaml
chrisjsewell Jul 9, 2022
f92fcee
MNT: Re-rendered with conda-build 3.21.9, conda-smithy 3.21.0, and co…
Jul 9, 2022
bf117b1
Update meta.yaml
chrisjsewell Jul 9, 2022
0e3d545
Merge branch 'add-atomic-tools' of https://github.com/chrisjsewell/ai…
chrisjsewell Jul 9, 2022
65ba04c
Merge remote-tracking branch 'upstream/main' into add-atomic-tools
chrisjsewell Jul 9, 2022
084481e
Use run_contrained
chrisjsewell Jul 9, 2022
ba729f0
update build number
chrisjsewell Jul 9, 2022
a7ba22b
make aiida-core a dependent
chrisjsewell Jul 11, 2022
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7 changes: 4 additions & 3 deletions README.md
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24 changes: 22 additions & 2 deletions recipe/meta.yaml
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Original file line number Diff line number Diff line change
@@ -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:
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down