⬆️ UPDATE: aiida-core v2.0.1 (#75)

Author: chrisjsewell

.ansible-lint

@@ -5,3 +5,12 @@ warn_list:
   - '208'  # File permissions unset or incorrect
   - '305'  # Use shell only when shell functionality is required
   - '503'  # Tasks that run when changed should likely be handlers
+  # new warning categories
+  - experimental  # all rules tagged as experimental
+  - fqcn-builtins  # Use FQCN for builtin actions.
+  - ignore-errors  # Use failed_when and specify error conditions instead of using ignore_errors.
+  - no-changed-when  # Commands should not change things if nothing needs doing.
+  - schema  # Perform JSON Schema Validation for known lintable kinds.
+  - unnamed-task  # All tasks should be named.
+  - var-spacing  # Jinja2 variables and filters should have spaces before and after.
+  - yaml  # Violations reported by yamllint.

.github/workflows/ci-debian.yml

@@ -27,8 +27,8 @@ jobs:
 
     strategy:
       matrix:
-        distro: [ubuntu1604, ubuntu1804, ubuntu2004]
-        python_version: ["3.7"]
+        distro: [ubuntu1804, ubuntu2004]
+        python_version: ["3.8"]
       fail-fast: false
 
     runs-on: ubuntu-latest

.github/workflows/ci-redhat.yml

@@ -3,3 +3,4 @@
 .galaxy_install_info
 .vscode/
 .tox/
+__pycache__/

.gitignore

@@ -3,17 +3,17 @@
 repos:
 
 - repo: https://github.com/macisamuele/language-formatters-pre-commit-hooks
-  rev: v1.5.0
+  rev: v2.3.0
   hooks:
   - id: pretty-format-yaml
     args: [--autofix, --indent, "2", --preserve-quotes]
 
 - repo: https://github.com/adrienverge/yamllint
-  rev: v1.25.0
+  rev: v1.26.3
   hooks:
   - id: yamllint
 
 - repo: https://github.com/ansible/ansible-lint
-  rev: v4.3.5
+  rev: v6.3.0
   hooks:
   - id: ansible-lint

.pre-commit-config.yaml

@@ -1,5 +1,5 @@
-aiida_python_version: "3.7"
-aiida_version: "1.6.1"
+aiida_python_version: "3.8"
+aiida_version: "2.0.1"
 aiida_tag: v{{ aiida_version }}
 aiida_extras:
 - rest
@@ -18,10 +18,14 @@ aiida_jupyter_venv: "{{ aiida_venv_base }}/jupyter"
 aiida_venv_constraints: "{{ aiida_data_folder }}/constraints.txt"
 # these are packages required to run the install
 aiida_install_packages:
-- pip~=21.1
+- pip~=22.1
+- flit
 - wheel
 - ipykernel  # required to add the venv as a kernel
 aiida_extra_packages: []
+# # pymatgen frequently breaks builds; one reason being that it is compiled against numpy,
+# # and so if numpy changes
+# aiida_numpy_version: 1.20.2
 aiida_jupyter_packages:
 - jupyter~=1.0.0
 - jupyterlab~=2.2.9
@@ -34,7 +38,7 @@ aiida_profile_institution: Quantum Mobile
 aiida_profile_email: aiida@localhost
 
 # database backend
-aiida_database_backend: django
+aiida_database_backend: psql_dos
 
 # postgres
 aiida_postgres_host: localhost
@@ -57,8 +61,8 @@ aiida_rabbitmq_repository_path: "/etc/yum.repos.d/rabbitmq_rabbitmq-server.repo"
 # computer
 aiida_computer_name: localhost
 aiida_computer_cpus: 2
-aiida_computer_scheduler: direct
-aiida_computer_transport: local
+aiida_computer_scheduler: core.direct
+aiida_computer_transport: core.local
 aiida_computer_run_folder: "${HOME}/.aiida_run"
 aiida_computer_mpirun_command: "mpirun -np {tot_num_mpiprocs}"
 
@@ -74,72 +78,75 @@ aiida_computer_mpirun_command: "mpirun -np {tot_num_mpiprocs}"
 
 # the plugin label will be of the format: `{{ code_prefix }}-{{ version }}-{{ code_item.name }}`
 
-aiida_plugins:
-  aiida-abinit:
-    version: "0.2.0a1"
-    code_prefix: abinit
-    codes_var: "abinit_executables"
-  aiida-bigdft:
-    version: "0.2.6"
-    code_prefix: bigdft
-    codes_var: "bigdft_executables"
-  aiida-cp2k:
-    version: "1.3.0"
-    code_prefix: cp2k
-    codes_var: "cp2k_executables"
-  aiida-fleur:
-    version: "1.1.4"
-    code_prefix: fleur
-    codes_var: "fleur_executables"
-  aiida-nwchem:
-    version: "2.0.0"
-    code_prefix: nwchem
-    codes_var: "nwchem_executables"
-  aiida-quantumespresso:
-    version: "3.4.1"
-    code_prefix: qe
-    codes_var: "quantum_espresso_executables"
-    omit_plugins: ["quantumespresso.hp", "wannier90"]
-  aiida-siesta:
-    version: "1.1.0"
-    code_prefix: siesta
-    codes_var: "siesta_executables"
-  aiida-wannier90:
-    version: "2.0.1"
-    code_prefix: wannier90
-    codes_var: "wannier90_executables"
-  aiida-wannier90_workflows:
-    version: "1.0.1"
-  aiida-yambo:
-    version: "1.1.3"
-    code_prefix: yambo
-    codes_var: "yambo_executables"
-
-  # common-workflow only (simulation codes are not open-source)
-  aiida-orca:
-    version: "0.5.1"
-  aiida-castep:
-    version: "1.2.0a5"
-  aiida-gaussian:
-    version: "1.3.0"
-  aiida-vasp:
-    version: "2.1.0"
-  aiida-common-workflows:
-    version: "0.1.0"
+aiida_plugins: {}
+
+# TODO update plugins to aiida-core v2
+
+  # aiida-abinit:
+  #   version: "0.2.0a1"
+  #   code_prefix: abinit
+  #   codes_var: "abinit_executables"
+  # aiida-bigdft:
+  #   version: "0.2.6"
+  #   code_prefix: bigdft
+  #   codes_var: "bigdft_executables"
+  # aiida-cp2k:
+  #   version: "1.3.0"
+  #   code_prefix: cp2k
+  #   codes_var: "cp2k_executables"
+  # aiida-fleur:
+  #   version: "1.1.4"
+  #   code_prefix: fleur
+  #   codes_var: "fleur_executables"
+  # aiida-nwchem:
+  #   version: "2.0.0"
+  #   code_prefix: nwchem
+  #   codes_var: "nwchem_executables"
+  # aiida-quantumespresso:
+  #   version: "3.4.1"
+  #   code_prefix: qe
+  #   codes_var: "quantum_espresso_executables"
+  #   omit_plugins: ["quantumespresso.hp", "wannier90"]
+  # aiida-siesta:
+  #   version: "1.1.0"
+  #   code_prefix: siesta
+  #   codes_var: "siesta_executables"
+  # aiida-wannier90:
+  #   version: "2.0.1"
+  #   code_prefix: wannier90
+  #   codes_var: "wannier90_executables"
+  # aiida-wannier90_workflows:
+  #   version: "1.0.1"
+  # aiida-yambo:
+  #   version: "1.1.3"
+  #   code_prefix: yambo
+  #   codes_var: "yambo_executables"
+
+  # # common-workflow only (simulation codes are not open-source)
+  # aiida-orca:
+  #   version: "0.5.1"
+  # aiida-castep:
+  #   version: "1.2.0a5"
+  # aiida-gaussian:
+  #   version: "1.3.0"
+  # aiida-vasp:
+  #   version: "2.1.0"
+  # aiida-common-workflows:
+  #   version: "0.1.0"
 
 # pseudos
 aiida_pseudopotentials:
-- name: SSSP_1.1_efficiency
+- name: SSSP_1.1.1_PBE_efficiency
   file: SSSP_efficiency_pseudos.aiida
-  url: https://archive.materialscloud.org/record/file?record_id=22&file_id=ea53f742-5f57-40b9-854b-9c34dc2bdbb3&filename=SSSP_efficiency_pseudos.aiida
-  home_page: https://materialscloud.org/sssp/
+  url: https://archive.materialscloud.org/record/file?filename=SSSP_1.1.1_PBE_efficiency.aiida&record_id=824
+  home_page: https://archive.materialscloud.org/record/2021.64
   description: >-
     Standard Solid State Pseudopotentials (efficiency)
     for the PBE functional
-- name: SSSP_1.1_precision
+- name: SSSP_1.1.1_PBE_precision
   file: SSSP_precision_pseudos.aiida
-  url: https://archive.materialscloud.org/record/file?record_id=22&file_id=a5278c7d-356e-40a7-8ca0-a7eaf0b63a9d&filename=SSSP_precision_pseudos.aiida
-  home_page: https://materialscloud.org/sssp/
+  url: https://archive.materialscloud.org/record/file?filename=SSSP_1.1.1_PBE_precision.aiida&record_id=824
+  home_page: https://archive.materialscloud.org/record/2021.64
   description: >-
     Standard Solid State Pseudopotentials (precision)
     for the PBE functional
@@ -163,7 +170,6 @@ aiida_jupyter_port: 8890
 # symlink executubles from the aiida environment into the jupyter one
 aiida_jupyter_symlink:
 - verdi
-- reentry
 
 root_user: root
 # add vm_headless=false to add a destop shortcut to start jupyter lab

defaults/main.yml

@@ -0,0 +1,29 @@
+# Make coding more python3-ish
+from __future__ import (absolute_import, division, print_function)
+__metaclass__ = type
+
+try:
+    import tomli
+    HAS_TOMLI = True
+except ImportError:
+    HAS_TOMLI = False
+
+from ansible.errors import AnsibleFilterError
+from ansible.module_utils._text import to_text
+from ansible.module_utils.common._collections_compat import MutableMapping
+from ansible.module_utils.six import string_types
+
+
+def from_toml(o):
+    if not HAS_TOMLI:
+        raise AnsibleFilterError("The 'from_toml' filter plugin requires the python 'tomli' library'")
+    if not isinstance(o, string_types):
+        raise AnsibleFilterError('from_toml requires a string, got %s' % type(o))
+    return tomli.loads(to_text(o, errors='surrogate_or_strict'))
+
+
+class FilterModule(object):
+    def filters(self):
+        return {
+            'from_toml': from_toml
+        }

filter_plugins/toml.py

@@ -23,6 +23,12 @@
     vars:
         # just to test whether this also works
       aiida_data_folder: "/usr/local/share"
+      aiida_plugins:
+        aiida-quantumespresso-test:
+          version: "4.0.0a1"
+          code_prefix: qe
+          codes_var: "quantum_espresso_executables"
+          omit_plugins: ["quantumespresso.hp", "wannier90"]
       quantum_espresso_version: "6.5"
       quantum_espresso_executables:
       - name: pw

handlers/main.yml

@@ -32,7 +32,7 @@ provisioner:
       all:
         vars:
           ansible_python_interpreter: /usr/bin/python3
-          aiida_python_version: "${MOLECULE_PYTHON_VERSION:-3.7}"
+          aiida_python_version: "${MOLECULE_PYTHON_VERSION:-3.8}"
           install_node: "${MOLECULE_INSTALL_NODE:-no}"
           # for testing in docker container
           jupyter_ip: "0.0.0.0"