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⬆️ Update to aiida-core v1.4.2 #48

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merged 17 commits into from
Oct 21, 2020
Merged

⬆️ Update to aiida-core v1.4.2 #48

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9950c1c
⬆️ Update to aiida-core v1.4.2
chrisjsewell Oct 13, 2020
4a97fee
add cython to virtualenv
chrisjsewell Oct 14, 2020
02b92da
update plugin versions
chrisjsewell Oct 14, 2020
9e3c1d9
fix version
chrisjsewell Oct 14, 2020
a4d68f2
unpin setuptools
chrisjsewell Oct 14, 2020
3c28f9e
move plugin versions to separate release notes section
chrisjsewell Oct 14, 2020
d8e73a7
fix pip check
chrisjsewell Oct 14, 2020
9344a4c
try installing numpy not cython
chrisjsewell Oct 16, 2020
bd0463d
Update rependencies
chrisjsewell Oct 20, 2020
a175318
Add generation/use of pip constraints file
chrisjsewell Oct 21, 2020
b4f5db3
Add additional contraints variable
chrisjsewell Oct 21, 2020
e1c1f44
add constraints to actual aiida-core install
chrisjsewell Oct 21, 2020
02e7f33
comment out actual aiida-core
chrisjsewell Oct 21, 2020
9262cf0
Update aiida-core-constraints.py
chrisjsewell Oct 21, 2020
f8e7d97
Update aiida-core-constraints.py
chrisjsewell Oct 21, 2020
85639d9
Update verify.yml
chrisjsewell Oct 21, 2020
1b933d1
Update verify.yml
chrisjsewell Oct 21, 2020
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8 changes: 4 additions & 4 deletions defaults/main.yml
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@@ -1,4 +1,4 @@
aiida_version: "1.3.0"
aiida_version: "1.4.2"
aiida_tag: v{{ aiida_version }}
aiida_extras:
- rest
Expand Down Expand Up @@ -58,15 +58,15 @@ aiida_components:
# Note: If possible, these versions should coincide with the ones in
# https://github.com/aiidalab/aiidalab-metapkg/blob/master/requirements.txt
aiida_plugin_versions:
aiida_cp2k: "1.1.0"
aiida_cp2k: "1.2.0"
aiida_fleur: "1.1.0"
aiida_bigdft: "0.2.1a2"
# aiida_gudhi: "0.1.0a3"
# aiida_phtools: "0.1.0a1"
aiida_quantumespresso: "3.1.0"
aiida_quantumespresso: "3.2.0"
# aiida_raspa: "1.0.0a2"
aiida_siesta: "1.1.0"
aiida_yambo: "1.1.1"
aiida_yambo: "1.1.3"
aiida_wannier90: "2.0.1"
aiida_wannier90_workflows: "1.0.1"

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6 changes: 6 additions & 0 deletions molecule/default/converge.yml
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Expand Up @@ -4,6 +4,7 @@

vars:
ansible_python_interpreter: /usr/bin/python3
aiida_venv: "${HOME}/.virtualenvs/aiida"

tasks:
- name: Create dummy pw executable
Expand All @@ -28,3 +29,8 @@
folder: "/usr/bin"
executable: "pw.x"
plugin: quantumespresso.pw

post_tasks:
- name: run pip check
command: "{{ aiida_venv }}/bin/pip check --no-color"
changed_when: false
4 changes: 2 additions & 2 deletions tasks/aiida-prepare.yml
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Expand Up @@ -75,9 +75,9 @@
pip:
name:
- pip~=20.0
- setuptools~=36.2
- setuptools
- wheel
- numpy==1.17.4
- cython # required by pymatgen
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@ltalirz ltalirz Oct 14, 2020 •
edited
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So, to recap: I think the problem is that pymatgen still specifies its build dependencies (numpy) via an antiquated method, which results in easy_install being used instead of pip, which then requires numpy to be built from source (rather than just using a wheel).
I.e. just putting numpy here should probably also solve the problem and would be faster.

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Ok I'll give it a go thanks:
pymatgen does have numpy as a setup dependency not cython: https://github.com/materialsproject/pymatgen/blob/cea7587e40cff1d8b476601176b034d753301971/setup.py#L108

although feels weird that this is the dependency to build the cython files: https://github.com/materialsproject/pymatgen/blob/cea7587e40cff1d8b476601176b034d753301971/setup.py#L164

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works 👍

virtualenv: "{{ aiida_venv }}"
# According to: https://github.com/ansible/ansible/issues/52275
virtualenv_command: /usr/bin/python3 -m venv
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5 changes: 2 additions & 3 deletions tasks/plugins/aiida-bigdft.yml
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Expand Up @@ -27,8 +27,7 @@
- include_role:
name: release_notes
vars:
section: AiiDA
section: "AiiDA Plugins"
option: aiida-bigdft
value: >-
aiida-bigdft {{ aiida_bigdft_version }} is installed.
value: "{{ aiida_bigdft_version }}"
when: release_notes is defined and release_notes
5 changes: 2 additions & 3 deletions tasks/plugins/aiida-cp2k.yml
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Expand Up @@ -27,8 +27,7 @@
- include_role:
name: release_notes
vars:
section: AiiDA
section: "AiiDA Plugins"
option: aiida-cp2k
value: >-
aiida-cp2k {{ aiida_cp2k_version }} is installed.
value: "{{ aiida_cp2k_version }}"
when: release_notes is defined and release_notes
5 changes: 2 additions & 3 deletions tasks/plugins/aiida-fleur.yml
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Expand Up @@ -27,8 +27,7 @@
- include_role:
name: release_notes
vars:
section: AiiDA
section: "AiiDA Plugins"
option: aiida-fleur
value: >-
aiida-fleur {{ aiida_fleur_version }} is installed.
value: "{{ aiida_fleur_version }}"
when: release_notes is defined and release_notes
6 changes: 2 additions & 4 deletions tasks/plugins/aiida-gudhi.yml
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Expand Up @@ -26,9 +26,7 @@
- include_role:
name: release_notes
vars:
section: AiiDA
section: "AiiDA Plugins"
option: aiida-gudhi
value: >-
aiida-gudhi v{{ aiida_gudhi_version }} is installed.
See 'verdi code list' for available codes.
value: "{{ aiida_gudhi_version }}"
when: release_notes is defined and release_notes
6 changes: 2 additions & 4 deletions tasks/plugins/aiida-phtools.yml
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Expand Up @@ -26,9 +26,7 @@
- include_role:
name: release_notes
vars:
section: AiiDA
section: "AiiDA Plugins"
option: aiida-phtools
value: >-
aiida-phtools v{{ aiida_phtools_version }} is installed.
See 'verdi code list' for available codes.
value: "{{ aiida_phtools_version }}"
when: release_notes is defined and release_notes
5 changes: 2 additions & 3 deletions tasks/plugins/aiida-quantumespresso.yml
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Expand Up @@ -29,8 +29,7 @@
- include_role:
name: release_notes
vars:
section: "AiiDA"
section: "AiiDA Plugins"
option: "aiida-quantumespresso"
value: >-
aiida-quantumespresso {{ aiida_quantumespresso_version }} is installed.
value: "{{ aiida_quantumespresso_version }}"
when: release_notes is defined and release_notes
6 changes: 2 additions & 4 deletions tasks/plugins/aiida-raspa.yml
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Expand Up @@ -26,9 +26,7 @@
- include_role:
name: release_notes
vars:
section: AiiDA
section: "AiiDA Plugins"
option: aiida-raspa
value: >-
aiida-raspa v{{ aiida_raspa_version }} is installed.
See 'verdi code list' for available codes.
value: "{{ aiida_raspa_version }}"
when: release_notes is defined and release_notes
5 changes: 2 additions & 3 deletions tasks/plugins/aiida-siesta.yml
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Expand Up @@ -27,8 +27,7 @@
- include_role:
name: release_notes
vars:
section: AiiDA
section: "AiiDA Plugins"
option: aiida-siesta
value: >-
aiida-siesta {{ aiida_siesta_version }} is installed.
value: "{{ aiida_siesta_version }}"
when: release_notes is defined and release_notes
5 changes: 2 additions & 3 deletions tasks/plugins/aiida-wannier90-workflows.yml
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Expand Up @@ -12,8 +12,7 @@
- include_role:
name: release_notes
vars:
section: AiiDA
section: "AiiDA Plugins"
option: aiida_wannier90_workflows
value: >-
aiida_wannier90_workflows {{ aiida_wannier90_workflows_version }} is installed.
value: "{{ aiida_wannier90_workflows_version }}"
when: release_notes is defined and release_notes
5 changes: 2 additions & 3 deletions tasks/plugins/aiida-wannier90.yml
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Expand Up @@ -27,8 +27,7 @@
- include_role:
name: release_notes
vars:
section: AiiDA
section: "AiiDA Plugins"
option: aiida-wannier90
value: >-
aiida-wannier90 {{ aiida_wannier90_version }} is installed.
value: "{{ aiida_wannier90_version }}"
when: release_notes is defined and release_notes
5 changes: 2 additions & 3 deletions tasks/plugins/aiida-yambo.yml
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Expand Up @@ -27,8 +27,7 @@
- include_role:
name: release_notes
vars:
section: AiiDA
section: "AiiDA Plugins"
option: aiida-yambo
value: >-
aiida-yambo {{ aiida_yambo_version }} is installed.
value: "{{ aiida_yambo_version }}"
when: release_notes is defined and release_notes
6 changes: 2 additions & 4 deletions tasks/plugins/aiida-zeopp.yml
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Expand Up @@ -27,9 +27,7 @@
- include_role:
name: release_notes
vars:
section: AiiDA
section: "AiiDA Plugins"
option: aiida-zeopp
value: >-
aiida-zeopp v{{ aiida_zeopp_version }} is installed.
See 'verdi code list' for available codes.
value: "{{ aiida_zeopp_version }}"
when: release_notes is defined and release_notes