Restructure aiida_conda_code_plugins

.gitignore

@@ -1,4 +1,5 @@
 *.swp
+__pycache__/
 .DS_Store
 .galaxy_install_info
 .vscode/

defaults/main.yml

@@ -62,12 +62,6 @@ aiida_conda_add_packages:
 - aiida-orca=0.5.1
 - aiida-vasp=2.1.1
 - aiida-wannier90_workflows=1.0.2
-- mendeleev<0.10.0  # for aiida-fleur 1.3.1, only when using aiida 1.6 -> sqlalchemy != 1.4
-# abipy is required by aiida-abinit but is not listed as a dependency in v0.2.0,
-# also the abipy recipe does not pin dependencies, so we have to do it specifically
-- abipy=0.8  # we can't use 0.9 because the pymatgen version is incomatible with aiida-common-workflows
-- pymatgen<2021.3.3  # required by abipy 0.8
-- apscheduler=2.1.0  # required by abipy 0.8, note this is sourced from the cjs14 channel
 
 # these are requirements which are not yet on conda
 # we use --no-deps though, so that we don't clobber any conda packages
@@ -130,109 +124,119 @@ aiida_pseudos_dojo:
 aiida_conda_code_computer: local_direct_conda  # the computer to use, by label
 aiida_conda_code_plugins:
 
-- plugin_package: aiida-abinit
-  plugin_version: "0.2.0a1"
-  conda_env: "abinit"
-  code_packages:
-  # - aiida-abinit.code=0.2.0a1  # TODO
-  - abinit=9
-  doc_packages: abinit
-  codes:
-  - label: abinit.main
-    plugin: abinit
-    exec: abinit
-
-- plugin_package: aiida-cp2k
-  plugin_version: "1.5.0"
-  conda_env: "cp2k"
-  code_packages:
-  # - aiida-cp2k.code=1.5.0  # TODO
-  - "cp2k=7.*=*openmpi*"  # ensure the mpi version is installed
-  doc_packages: cp2k
-  codes:
-  - label: cp2k.main
-    plugin: cp2k
-    exec: cp2k.psmp
-
-- plugin_package: aiida-fleur
-  plugin_version: "1.3.1"
-  conda_env: "fleur"
-  code_packages:
-  - aiida-fleur.code=1.3.1
-  doc_packages: fleur
-  codes:
-  - label: fleur.main
-    plugin: fleur.fleur
-    exec: fleur_MPI
-  - label: fleur.inpgen
-    plugin: fleur.inpgen
-    exec: inpgen
-
-- plugin_package: aiida-nwchem
-  plugin_version: "2.1.0"
-  conda_env: "nwchem"
-  code_packages:
-  - aiida-nwchem.code=2.1.0
-  doc_packages: nwchem
-  codes:
-  - label: nwchem.main
-    plugin: nwchem.nwchem
-    exec: nwchem
-
-- plugin_package: aiida-quantumespresso
-  plugin_version: "3.5.2"
-  conda_env: "qe"
-  code_packages:
-  - aiida-quantumespresso.code=3.5.2
-  doc_packages: qe
-  codes:
-  - label: qe.cp
-    plugin: quantumespresso.cp
-    exec: cp.x
-  - label: qe.neb
-    plugin: quantumespresso.neb
-    exec: neb.x
-  - label: qe.ph
-    plugin: quantumespresso.ph
-    exec: ph.x
-  - label: qe.pp
-    plugin: quantumespresso.pp
-    exec: pp.x
-  - label: qe.pw
-    plugin: quantumespresso.pw
-    exec: pw.x
-
-- plugin_package: aiida-siesta
-  plugin_version: "1.3.0"
-  conda_env: "siesta"
-  code_packages:
-  - aiida-siesta.code=1.3.0
-  - siesta=*=mpi*  # ensure the mpi version is installed
-  doc_packages: siesta
-  codes:
-  - label: siesta.main
-    plugin: siesta.siesta
-    exec: siesta
-
-- plugin_package: aiida-wannier90
-  plugin_version: "2.0.1"
-  conda_env: "wannier90"
-  code_packages:
-  - aiida-wannier90.code=2.0.1
-  doc_packages: wannier90
-  codes:
-  - label: wannier90.main
-    plugin: wannier90.wannier90
-    exec: wannier90.x
-
-- plugin_package: aiida-yambo
-  plugin_version: "1.3.0"
-  conda_env: "yambo"
-  code_packages:
-  # - aiida-yambo.code=1.3.0  # TODO
-  - yambo=5
-  doc_packages: yambo
-  codes:
-  - label: yambo.main
-    plugin: yambo.yambo
-    exec: yambo
+  abinit:
+    aiida_packages:
+    - aiida-abinit=0.2.0a1
+    # abipy is required by aiida-abinit but is not listed as a dependency in v0.2.0,
+    # also the abipy recipe does not pin dependencies, so we have to do it specifically
+    - abipy=0.8  # we can't use 0.9 because the pymatgen version is incomatible with aiida-common-workflows
+    - pymatgen<2021.3.3  # required by abipy 0.8
+    - apscheduler=2.1.0  # required by abipy 0.8, note this is sourced from the cjs14 channel
+    conda_env: "abinit"
+    code_packages:
+    # - aiida-abinit.code=0.2.0a1  # TODO
+    - abinit=9
+    doc_packages: abinit
+    codes:
+    - label: abinit.main
+      plugin: abinit
+      exec: abinit
+
+  cp2k:
+    aiida_packages: [aiida-cp2k=1.5.0"]
+    conda_env: "cp2k"
+    code_packages:
+    # - aiida-cp2k.code=1.5.0  # TODO
+    - "cp2k=7.*=*openmpi*"  # ensure the mpi version is installed
+    doc_packages: cp2k
+    codes:
+    - label: cp2k.main
+      plugin: cp2k
+      exec: cp2k.psmp
+
+  fleur:
+    aiida_packages:
+    - aiida-fleur=1.3.1
+    # for aiida-fleur 1.3.1, only when using aiida 1.6 -> sqlalchemy != 1.4
+    # since mendeleev does not pin dependencies, but pypi dist 0.10 requires sqlalchemy 1.4
+    - mendeleev<0.10.0
+    conda_env: "fleur"
+    code_packages:
+    - aiida-fleur.code=1.3.1
+    doc_packages: fleur
+    codes:
+    - label: fleur.main
+      plugin: fleur.fleur
+      exec: fleur_MPI
+    - label: fleur.inpgen
+      plugin: fleur.inpgen
+      exec: inpgen
+
+  nwchem:
+    aiida_packages: [aiida-nwchem=2.1.0]
+    conda_env: "nwchem"
+    code_packages:
+    - aiida-nwchem.code=2.1.0
+    doc_packages: nwchem
+    codes:
+    - label: nwchem.main
+      plugin: nwchem.nwchem
+      exec: nwchem
+
+  quantumespresso:
+    aiida_packages: [aiida-quantumespresso=3.5.2]
+    conda_env: "qe"
+    code_packages:
+    - aiida-quantumespresso.code=3.5.2
+    doc_packages: qe
+    codes:
+    - label: qe.cp
+      plugin: quantumespresso.cp
+      exec: cp.x
+    - label: qe.neb
+      plugin: quantumespresso.neb
+      exec: neb.x
+    - label: qe.ph
+      plugin: quantumespresso.ph
+      exec: ph.x
+    - label: qe.pp
+      plugin: quantumespresso.pp
+      exec: pp.x
+    - label: qe.pw
+      plugin: quantumespresso.pw
+      exec: pw.x
+
+  siesta:
+    aiida_packages: [aiida-siesta=1.3.0]
+    conda_env: "siesta"
+    code_packages:
+    - aiida-siesta.code=1.3.0
+    - siesta=*=mpi*  # ensure the mpi version is installed
+    doc_packages: siesta
+    codes:
+    - label: siesta.main
+      plugin: siesta.siesta
+      exec: siesta
+
+  wannier90:
+    aiida_packages: [aiida-wannier90=2.0.1]
+    conda_env: "wannier90"
+    code_packages:
+    - aiida-wannier90.code=2.0.1
+    doc_packages: wannier90
+    codes:
+    - label: wannier90.main
+      plugin: wannier90.wannier90
+      exec: wannier90.x
+
+  yambo:
+    aiida_packages: [aiida-yambo=1.3.0]
+    conda_env: "yambo"
+    code_packages:
+    # - aiida-yambo.code=1.3.0  # TODO
+    - yambo=5
+    doc_packages: yambo
+    codes:
+    - label: yambo.main
+      plugin: yambo.yambo
+      exec: yambo

filter_plugins/main.py

@@ -6,29 +6,35 @@ def aiida_conda_packages(python_version, core_version, code_plugins, add_package
 
     :param python_version: The python version to use.
     :param core_version: The aiida-core version to use.
-    :param code_plugins: A list of code plugin dictionaries,
-        each should contain 'plugin_package' and 'plugin_version'.
+    :param code_plugins: A dict of code plugin dictionaries, each should contain 'aiida_packages'.
     :param add_packages: A list of additional packages to install.
     """
+    _var_name = "aiida_conda_code_plugins"
     output = [
         "python={}".format(python_version),
         "aiida-core={}".format(core_version),
     ]
-    if not isinstance(code_plugins, list):
+    if not isinstance(code_plugins, dict):
         raise AnsibleFilterError(
-            "aiida_code_plugins_list requires a list, got %s" % type(code_plugins)
+            "%s requires a dict, got %s" % (_var_name, type(code_plugins))
         )
-    for plugin in code_plugins:
+    for name, plugin in code_plugins.items():
         if not isinstance(plugin, dict):
             raise AnsibleFilterError(
-                "aiida_code_plugins_list requires a list of dicts, got item %s" % plugin
+                "%s requires a dict of dicts, got item %s: %s"
+                % (_var_name, name, plugin)
             )
-        if not ("plugin_package" in plugin and "plugin_version" in plugin):
+        if not ("aiida_packages" in plugin):
             raise AnsibleFilterError(
-                "aiida_code_plugins_list requires items containing 'plugin_package' and 'plugin_version', got item %s"
-                % plugin
+                "%s requires items containing 'aiida_packages', got item %s: %s"
+                % (_var_name, name, plugin)
             )
-        output.append("%s=%s" % (plugin["plugin_package"], plugin["plugin_version"]))
+        if not isinstance(plugin["aiida_packages"], list):
+            raise AnsibleFilterError(
+                "%s requires key aiida_packages to be a list, for %s got: %s"
+                % (_var_name, name, plugin["aiida_packages"])
+            )
+        output.extend(plugin["aiida_packages"])
     return output + add_packages
 
 

tasks/main.yml

@@ -34,10 +34,11 @@
 
 - name: Create aiida codes for the available plugins
   include_tasks: aiida-code.yml
-  loop: "{{ aiida_conda_code_plugins }}"
+  loop: "{{ aiida_conda_code_plugins | dict2items }}"
   loop_control:
-    loop_var: aiida_code
-    label: "{{ aiida_code.plugin_package }}"
+    label: "{{ item.key }}"
+  vars:
+    aiida_code: "{{ item.value }}"
   tags: [aiida_cws, aiida_cws_code]
 
 - name: Download an install pseudo-potential families