✨ NEW: Add aiida-common-workflow (& update pip/aiida-core) (#72)

aiida-core v1.6.1, pip v21.1

Author: chrisjsewell

.github/workflows/ci-redhat.yml

@@ -17,8 +17,9 @@ jobs:
     strategy:
       matrix:
         include:
-        - distro: "fedora31"
-          python_version: "3.7"
+        # failing idempotence, probably because of "No package python37-devel available".
+        # - distro: "fedora31"
+        #   python_version: "3.7"
         - distro: "centos8"
           # required due to https://github.com/marvel-nccr/ansible-role-python/issues/2
           python_version: "3.8"

defaults/main.yml

@@ -1,5 +1,5 @@
 aiida_python_version: "3.7"
-aiida_version: "1.5.2"
+aiida_version: "1.6.1"
 aiida_tag: v{{ aiida_version }}
 aiida_extras:
 - rest
@@ -18,13 +18,9 @@ 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~=20.2
-- setuptools>=40.8.0
+- pip~=21.1
 - wheel
-- reentry~=1.3
-- fastentrypoints~=0.12
 - ipykernel  # required to add the venv as a kernel
-- sqlalchemy~=1.3.10  # TODO fixes https://github.com/aiidateam/aiida-core/issues/4808, can be removed with aiida-core v1.6.0
 aiida_extra_packages: []
 aiida_jupyter_packages:
 - jupyter~=1.0.0
@@ -84,11 +80,11 @@ aiida_plugins:
     code_prefix: abinit
     codes_var: "abinit_executables"
   aiida-bigdft:
-    version: "0.2.1a2"
+    version: "0.2.6"
     code_prefix: bigdft
     codes_var: "bigdft_executables"
   aiida-cp2k:
-    version: "1.2.0"
+    version: "1.3.0"
     code_prefix: cp2k
     codes_var: "cp2k_executables"
   aiida-fleur:
@@ -100,7 +96,7 @@ aiida_plugins:
     code_prefix: nwchem
     codes_var: "nwchem_executables"
   aiida-quantumespresso:
-    version: "3.4.0"
+    version: "3.4.1"
     code_prefix: qe
     codes_var: "quantum_espresso_executables"
     omit_plugins: ["quantumespresso.hp", "wannier90"]
@@ -119,6 +115,18 @@ aiida_plugins:
     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

tasks/aiida-core.yml

@@ -42,7 +42,6 @@
   pip:
     requirements: "{{ aiida_data_folder }}/requirements.txt"
     virtualenv: "{{ aiida_venv }}"
-    extra_args: "--use-feature=2020-resolver"
   register: requirements_install
 
 - name: Install aiida-core from GitHub (editable)

tasks/aiida-pps-sssp.yml

@@ -1,2 +1,2 @@
 - name: Import {{ pp.file }}  # noqa 301
-  shell: "{{ aiida_venv }}/bin/verdi import -n {{ aiida_temp_folder }}/{{ pp.file }}"
+  shell: "{{ aiida_venv }}/bin/verdi archive import -n {{ aiida_temp_folder }}/{{ pp.file }}"