diff --git a/docs/source/conf.py b/docs/source/conf.py index 325a8c7..91e25e6 100755 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -9,6 +9,9 @@ # -- Project information ----------------------------------------------------- # https://www.sphinx-doc.org/en/master/usage/configuration.html#project-information import sphinx_rtd_theme +from aiida.manage.configuration import load_documentation_profile + +load_documentation_profile() project = "aiida-aimall" copyright = "2023, Kevin Lefrancois-Gagnon, Robert Mawhinney" diff --git a/examples/fragmenting_workchain.ipynb b/examples/fragmenting_workchain.ipynb index 87342e8..b9916d6 100644 --- a/examples/fragmenting_workchain.ipynb +++ b/examples/fragmenting_workchain.ipynb @@ -9,24 +9,15 @@ "name": "stdout", "output_type": "stream", "text": [ - "The aiida extension is already loaded. To reload it, use:\n", - " %reload_ext aiida\n", "\u001b[34m\u001b[1mProfile: \u001b[0m\u001b[1mifgtest\u001b[0m\n", - "\u001b[22mStopping the daemon... \u001b[0m" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u001b[32m\u001b[1mOK\u001b[0m\n", + "\u001b[22mStopping the daemon... \u001b[0m\u001b[32m\u001b[1mOK\u001b[0m\n", "\u001b[22mStarting the daemon with 1 workers... \u001b[0m\u001b[32m\u001b[1mOK\u001b[0m\n", "\u001b[32m\u001b[22m ✔ \u001b[0m\u001b[22mversion: AiiDA v2.4.0\u001b[0m\n", "\u001b[32m\u001b[22m ✔ \u001b[0m\u001b[22mconfig: /Users/chemlab/.aiida\u001b[0m\n", "\u001b[32m\u001b[22m ✔ \u001b[0m\u001b[22mprofile: ifgtest\u001b[0m\n", "\u001b[32m\u001b[22m ✔ \u001b[0m\u001b[22mstorage: Storage for 'ifgtest' [open] @ postgresql://aiida_qs_chemlab_dc189c6b70baec471ad2f48ee511c206:***@localhost:5432/ifgtest_chemlab_dc189c6b70baec471ad2f48ee511c206 / DiskObjectStoreRepository: 9f7f214d738444e6813917206b8987f5 | /Users/chemlab/.aiida/repository/ifgtest/container\u001b[0m\n", "\u001b[32m\u001b[22m ✔ \u001b[0m\u001b[22mrabbitmq: Connected to RabbitMQ v3.7.28 as amqp://guest:guest@127.0.0.1:5672?heartbeat=600\u001b[0m\n", - "\u001b[32m\u001b[22m ✔ \u001b[0m\u001b[22mdaemon: Daemon is running with PID 4906\u001b[0m\n" + "\u001b[32m\u001b[22m ✔ \u001b[0m\u001b[22mdaemon: Daemon is running with PID 8543\u001b[0m\n" ] } ], @@ -111,6 +102,27 @@ ")" ] }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[34m\u001b[1mReport\u001b[0m: \u001b[22mGroup with label 'reor_wfx' already exists: Group.\u001b[0m\n" + ] + } + ], + "source": [ + "%verdi group create reor_wfx\n", + "%verdi group create aim_reor\n", + "%verdi group create gaussian_sp\n", + "%verdi group create reor_structs\n", + "%verdi group create opt_wfx" + ] + }, { "cell_type": "code", "execution_count": null,