From 04db36a4195cb81d7506499674ffe5165a486edc Mon Sep 17 00:00:00 2001 From: kmlefran Date: Fri, 19 Jan 2024 11:53:32 -0500 Subject: [PATCH] pypi release --- .github/workflows/ci.yml | 8 +- .github/workflows/publish-on-pypi.yml | 128 +- README.md | 8 + example/aiida-aimall_example.ipynb | 3735 +++++++++++++++++++++++++ examples/fragmenting_workchain.ipynb | 170 -- examples/input_files/__init__.py | 0 examples/input_files/file1.txt | 2 - examples/input_files/file2.txt | 2 - 8 files changed, 3853 insertions(+), 200 deletions(-) create mode 100644 example/aiida-aimall_example.ipynb delete mode 100644 examples/fragmenting_workchain.ipynb delete mode 100644 examples/input_files/__init__.py delete mode 100644 examples/input_files/file1.txt delete mode 100644 examples/input_files/file2.txt diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 6dd278c..1b5926b 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -48,9 +48,9 @@ jobs: run: | pip install --upgrade pip pip install -e .[testing] - pip install git+https://kmlefran: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@github.com/kmlefran/subproptools + pip install subproptools pip install aiida-submission-controller - pip install git+https://kmlefran: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@github.com/kmlefran/group_decomposition + pip install group_decomposition - name: Run test suite env: @@ -128,8 +128,8 @@ jobs: run: | pip install --upgrade pip pip install -e .[docs] - pip install git+https://kmlefran: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@github.com/kmlefran/subproptools - pip install git+https://kmlefran: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@github.com/kmlefran/group_decomposition + pip install subproptools + pip install group_decomposition pip install pymatgen - name: Build docs run: cd docs && make diff --git a/.github/workflows/publish-on-pypi.yml b/.github/workflows/publish-on-pypi.yml index 76aa8bc..d46f4fd 100644 --- a/.github/workflows/publish-on-pypi.yml +++ b/.github/workflows/publish-on-pypi.yml @@ -1,33 +1,117 @@ -name: Publish on PyPI +name: Publish Python 🐍 distribution 📦 to PyPI and TestPyPI -on: - push: - tags: - # After vMajor.Minor.Patch _anything_ is allowed (without "/") ! - - v[0-9]+.[0-9]+.[0-9]+* +on: push jobs: - publish: + build: + name: Build distribution 📦 runs-on: ubuntu-latest - if: github.repository == 'kmlefran/aiida-aimall' && startsWith(github.ref, 'refs/tags/v') steps: - - name: Checkout repository - uses: actions/checkout@v2 + - uses: actions/checkout@v4 + - name: Set up Python + uses: actions/setup-python@v4 + with: + python-version: "3.x" + - name: Install pypa/build + run: >- + python3 -m + pip install + build + --user + - name: Build a binary wheel and a source tarball + run: python3 -m build + - name: Store the distribution packages + uses: actions/upload-artifact@v3 + with: + name: python-package-distributions + path: dist/ - - name: Set up Python 3.11 - uses: actions/setup-python@v1 + publish-to-pypi: + name: >- + Publish Python 🐍 distribution 📦 to PyPI + if: startsWith(github.ref, 'refs/tags/') # only publish to PyPI on tag pushes + needs: + - build + runs-on: ubuntu-latest + environment: + name: pypi + url: https://pypi.org/p/aiida-aimall # Replace with your PyPI project name + permissions: + id-token: write # IMPORTANT: mandatory for trusted publishing + + steps: + - name: Download all the dists + uses: actions/download-artifact@v3 with: - python-version: '3.11' + name: python-package-distributions + path: dist/ + - name: Publish distribution 📦 to PyPI + uses: pypa/gh-action-pypi-publish@release/v1 - - name: Install flit - run: | - python -m pip install --upgrade pip - python -m pip install flit~=3.4 + github-release: + name: >- + Sign the Python 🐍 distribution 📦 with Sigstore + and upload them to GitHub Release + needs: + - publish-to-pypi + runs-on: ubuntu-latest + + permissions: + contents: write # IMPORTANT: mandatory for making GitHub Releases + id-token: write # IMPORTANT: mandatory for sigstore - - name: Build and publish - run: | - flit publish + steps: + - name: Download all the dists + uses: actions/download-artifact@v3 + with: + name: python-package-distributions + path: dist/ + - name: Sign the dists with Sigstore + uses: sigstore/gh-action-sigstore-python@v1.2.3 + with: + inputs: >- + ./dist/*.tar.gz + ./dist/*.whl + - name: Create GitHub Release env: - FLIT_USERNAME: __token__ - FLIT_PASSWORD: ${{ secrets.pypi_token }} + GITHUB_TOKEN: ${{ github.token }} + run: >- + gh release create + '${{ github.ref_name }}' + --repo '${{ github.repository }}' + --notes "" + - name: Upload artifact signatures to GitHub Release + env: + GITHUB_TOKEN: ${{ github.token }} + # Upload to GitHub Release using the `gh` CLI. + # `dist/` contains the built packages, and the + # sigstore-produced signatures and certificates. + run: >- + gh release upload + '${{ github.ref_name }}' dist/** + --repo '${{ github.repository }}' + + publish-to-testpypi: + name: Publish Python 🐍 distribution 📦 to TestPyPI + needs: + - build + runs-on: ubuntu-latest + + environment: + name: testpypi + url: https://test.pypi.org/p/aiida-aimall + + permissions: + id-token: write # IMPORTANT: mandatory for trusted publishing + + steps: + - name: Download all the dists + uses: actions/download-artifact@v3 + with: + name: python-package-distributions + path: dist/ + - name: Publish distribution 📦 to TestPyPI + uses: pypa/gh-action-pypi-publish@release/v1 + with: + repository-url: https://test.pypi.org/legacy/ diff --git a/README.md b/README.md index 423c812..56eed78 100644 --- a/README.md +++ b/README.md @@ -3,6 +3,14 @@ [![Docs status][docs-badge]][docs-link] [![PyPI version][pypi-badge]][pypi-link] +# Copyright notice + +This repository contains modified versions of the calculations and parsers presented in [Aiida-Gaussian](https://github.com/nanotech-empa/aiida-gaussian). Copyright (c) 2020 Kristjan Eimre. The modifications basically amount to adding the wfx file to the retrieved nodes and adding some groups/extras to calculation output. + +Also, the (incomplete) testing framework is heavily influenced by the infrastructure presented in [aiida-quantumespresso](https://github.com/aiidateam/aiida-quantumespresso). Copyright (c), 2015-2020, ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE +(Theory and Simulation of Materials (THEOS) and National Centre for +Computational Design and Discovery of Novel Materials (NCCR MARVEL)) + # aiida-aimall A plugin to interface AIMAll with AiiDA diff --git a/example/aiida-aimall_example.ipynb b/example/aiida-aimall_example.ipynb new file mode 100644 index 0000000..04a0432 --- /dev/null +++ b/example/aiida-aimall_example.ipynb @@ -0,0 +1,3735 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "This notebook is a test of the aiida-aimall workchains using the aiida-submission-controller. We will use 100 cml files as the test case and configure the controllers as we please. This assumes that codes and computers have been setup already. It starts by loading aiida using the default profile, and creating all the needed groups (if they do not already exist), along with the usual import statements.\n", + "\n", + "It then creates the cml list as a subset of the cml files in the Data subdirectory in this folder, and defines all inputs needed for the workchains. It creates the workchains and the four necessary controllers, then runs a loop to continually check the processes for new submissions." + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[34m\u001b[1mReport\u001b[0m: \u001b[22mGroup with label 'aim_reor' already exists: Group.\u001b[0m\n", + "\u001b[34m\u001b[1mReport\u001b[0m: \u001b[22mGroup with label 'g16_opt' already exists: Group.\u001b[0m\n", + "\u001b[34m\u001b[1mReport\u001b[0m: \u001b[22mGroup with label 'gaussian_sp' already exists: Group.\u001b[0m\n", + "\u001b[34m\u001b[1mReport\u001b[0m: \u001b[22mGroup with label 'inp_frag' already exists: Group.\u001b[0m\n", + "\u001b[34m\u001b[1mReport\u001b[0m: \u001b[22mGroup with label 'opt_workchain' already exists: Group.\u001b[0m\n", + "\u001b[34m\u001b[1mReport\u001b[0m: \u001b[22mGroup with label 'opt_wfx' already exists: Group.\u001b[0m\n", + "\u001b[34m\u001b[1mReport\u001b[0m: \u001b[22mGroup with label 'prereor_aim' already exists: Group.\u001b[0m\n", + "\u001b[34m\u001b[1mReport\u001b[0m: \u001b[22mGroup with label 'reor_wfx' already exists: Group.\u001b[0m\n", + "\u001b[34m\u001b[1mReport\u001b[0m: \u001b[22mGroup with label 'reor_structs' already exists: Group.\u001b[0m\n" + ] + } + ], + "source": [ + "#can run this as notebook\n", + "#load AiiDA, using the default profile, which you should have set to be the correct one\n", + "%load_ext aiida\n", + "%aiida\n", + "#Create groups needed - the folders for our nodes\n", + "# The controllers defined below work like this: They look for the entries in a given folder.\n", + "# The given folder is the one containing the inputs to the next step of the chain:\n", + "# inp_frag for G16FragController - contains structures of fragments\n", + "# opt_wfx for AIMReorController - contains wfx files from optimization calculations\n", + "# reor_structs for GaussianSubmissionController - contains reoriented structures\n", + "# reor_wfx for AimAllSubmissionController - contains wfx from the single points on reoriented structures\n", + "# The controllers also store their output in folders, will be useful for querying later\n", + "%verdi group create aim_reor\n", + "%verdi group create g16_opt\n", + "%verdi group create gaussian_sp\n", + "%verdi group create inp_frag\n", + "%verdi group create opt_workchain\n", + "%verdi group create opt_wfx\n", + "%verdi group create prereor_aim\n", + "%verdi group create reor_wfx\n", + "%verdi group create reor_structs" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "UsageError: Line magic function `%verdi` not found.\n" + ] + } + ], + "source": [ + "#imports\n", + "from aiida.engine import submit # submit the workchain\n", + "import time # delays the while loop\n", + "import os\n", + "from aiida.orm import Dict # Data type\n", + "from aiida.plugins.factories import WorkflowFactory # load workflows\n", + "# load controllers\n", + "from aiida_aimall.controllers import AimAllSubmissionController, AimReorSubmissionController, GaussianSubmissionController, G16FragController\n", + "# load the first workchain\n", + "MultiFragmentWorkChain = WorkflowFactory('multifrag')\n", + "\n", + "#Restart the daemons just to make sure they are on\n", + "%verdi daemon stop\n", + "%verdi daemon start 5\n", + "# while running in a terminal, us verdi process list to see running workflows.\n", + "# At the bottom of that report, see the usage of daemons. You may need to start some more daemons depending\n", + "# on what you set as the number of chains to run\n", + "%verdi status\n", + "\n", + "builder = MultiFragmentWorkChain.get_builder()\n", + "cfd = {}\n", + "#get 100 cml files in the cfd dictionary\n", + "with open(os.getcwd() + 'Data/cml_files.txt','r') as file:\n", + " file_string = file.readlines()\n", + " for i,line in enumerate(file_string):\n", + " if i < 100:\n", + " line = line.replace('\\n','')\n", + " line = line.replace('./',os.getcwd() + 'Data/')\n", + " cfd[str(i)] = line\n", + "cml_dict = Dict(dict = cfd)\n", + "# create fragmenting parameters\n", + "frag_params = Dict({'input':'deprecated, here just to not rock boat currently',\n", + " 'bb_patt':'[$([C;X4;!R]):1]-[$([R,!$([C;X4]);!#0;!#9;!#17;!#35;!#1]):2]',\n", + " 'keep_only_children':True,\n", + " 'cml_file':'',\n", + " 'include_parent':True,\n", + " 'input_type':'cmlfile'})\n", + "\n", + "# pass the inputs to the fragmenting workchain\n", + "builder.frag_params = frag_params\n", + "builder.cml_file_dict = cml_dict\n", + "\n", + "#Gaussian optimization parameters\n", + "parameters = Dict(dict={\n", + " 'link0_parameters': {\n", + " '%chk':'aiida.chk',\n", + " \"%mem\": \"3200MB\", # Currently set to use 8000 MB in .sh files\n", + " \"%nprocshared\": 4,\n", + " },\n", + " 'functional':'wb97xd',\n", + " 'basis_set':'aug-cc-pvtz',\n", + " 'charge': 0,\n", + " 'multiplicity': 1,\n", + " 'route_parameters': {'opt': None, 'Output':'WFX'},\n", + " \"input_parameters\": {\"output.wfx\": None},\n", + " })\n", + "\n", + "\n", + "# Gaussian optimization controller\n", + "g16opt_controller = G16FragController(\n", + " parent_group_label = \"inp_frag\", # group to look for fragment structures\n", + " group_label = \"opt_workchain\", # group to store opt workchains\n", + " max_concurrent = 10, # number of concurrent calculations, don't set too high, don't want to overload cluster\n", + " code_label = \"gaussian@cedar\",\n", + " g16_opt_params = parameters.get_dict() # for creating the Gaussian input file\n", + ")\n", + "\n", + "# AIM Reor Controller\n", + "controller = AimReorSubmissionController(\n", + " parent_group_label = 'opt_wfx',\n", + " group_label = 'prereor_aim',\n", + " max_concurrent = 1, # set to 1 since we will use 2 processors, and the second AIM controller will also use 2\n", + " #So max 1 of each AIM controller at a time=2 concurrent AIM\n", + " code_label='aimall@localhost'\n", + ")\n", + "\n", + "# Gaussian Single Point parameters \n", + "sp_parameters = Dict(dict={\n", + " 'link0_parameters': {\n", + " '%chk':'aiida.chk',\n", + " \"%mem\": \"4000MB\",\n", + " \"%nprocshared\": 4,\n", + " },\n", + " 'functional':'wb97xd',\n", + " 'basis_set':'aug-cc-pvtz',\n", + " 'charge': 0,\n", + " 'multiplicity': 1,\n", + " 'route_parameters': {'nosymmetry':None, 'Output':'WFX'},\n", + " \"input_parameters\": {\"output.wfx\": None},\n", + " \n", + " })\n", + "#Gaussian single point controller\n", + "controller2 = GaussianSubmissionController(\n", + " parent_group_label = 'reor_structs',\n", + " group_label = 'gaussian_sp',\n", + " max_concurrent = 10,\n", + " code_label='gaussian@cedar',\n", + " g16_sp_params=sp_parameters\n", + ")\n", + "\n", + "# Final AIM Controller\n", + "controller3 = AimAllSubmissionController(\n", + " code_label='aimall@localhost',\n", + " parent_group_label = 'reor_wfx',\n", + " group_label = 'aim_reor',\n", + " max_concurrent = 1,\n", + " aim_parser = 'aimqb.group'\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "submit(builder) # launch the fragmenting\n", + "#IMPORTANT!!!\n", + "# Wait until this workchain is DONE before continuing" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Opt Freq Controller 29\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 16\n", + "Gaussian SP Controller 5\n", + "Final AIM Controller 1\n", + "AimReor Controller 16\n", + "Gaussian SP Controller 5\n", + "Final AIM Controller 1\n", + "AimReor Controller 16\n", + "Gaussian SP Controller 5\n", + "Final AIM Controller 1\n", + "AimReor Controller 16\n", + "Gaussian SP Controller 5\n", + "Final AIM Controller 1\n", + "AimReor Controller 16\n", + "Gaussian SP Controller 5\n", + "Final AIM Controller 1\n", + "AimReor Controller 16\n", + "Gaussian SP Controller 5\n", + "Final AIM Controller 1\n", + "AimReor Controller 16\n", + "Gaussian SP Controller 5\n", + "Final AIM Controller 1\n", + "AimReor Controller 16\n", + 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It is advised to use a lambda instead, e.g.: `default=lambda: orm.Int(5)`.\n", + " warnings.warn(UserWarning(message)) # pylint: disable=no-member\n", + "/Users/chemlab/anaconda3/envs/aiida3/lib/python3.11/site-packages/aiida/engine/processes/ports.py:145: UserWarning: default of input port `group_atoms` is a `Node` instance, which can lead to unexpected side effects. It is advised to use a lambda instead, e.g.: `default=lambda: orm.Int(5)`.\n", + " warnings.warn(UserWarning(message)) # pylint: disable=no-member\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 2\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 2\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 2\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 2\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 2\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 2\n", + "Opt Freq Controller 29\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 2\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 2\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 2\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 2\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 2\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 2\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 2\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "Opt Freq Controller 29\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 19\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 20\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 20\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "Opt Freq Controller 30\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/chemlab/anaconda3/envs/aiida3/lib/python3.11/site-packages/aiida/engine/processes/ports.py:145: UserWarning: default of input port `wfxgroup` is a `Node` instance, which can lead to unexpected side effects. It is advised to use a lambda instead, e.g.: `default=lambda: orm.Int(5)`.\n", + " warnings.warn(UserWarning(message)) # pylint: disable=no-member\n", + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 20\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 20\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 20\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 20\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 20\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 20\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 20\n", + "Gaussian SP Controller 7\n", + "Final AIM Controller 3\n", + "AimReor Controller 20\n", + "Gaussian SP Controller 7\n", + "Final AIM 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+ "Gaussian SP Controller 10\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 10\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 10\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 10\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 10\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 10\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 10\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 10\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "Opt Freq Controller 33\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "Opt Freq Controller 33\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 23\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "Opt Freq Controller 34\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 7\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 8\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 8\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 8\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 8\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 8\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 8\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 8\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 8\n", + "Opt Freq Controller 34\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 8\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 11\n", + "Final AIM Controller 8\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 24\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "Opt Freq Controller 35\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 25\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "Opt Freq Controller 36\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "Opt Freq Controller 36\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 26\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "Opt Freq Controller 37\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "Opt Freq Controller 38\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "Opt Freq Controller 38\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 27\n", + "Gaussian SP Controller 12\n", + "Final AIM Controller 8\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 13\n", + "Final AIM Controller 8\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 13\n", + "Final AIM Controller 8\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 13\n", + "Final AIM Controller 8\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 13\n", + "Final AIM Controller 8\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 13\n", + "Final AIM Controller 8\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 13\n", + "Final AIM Controller 8\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 13\n", + "Final AIM Controller 8\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 13\n", + "Final AIM Controller 8\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 13\n", + "Final AIM Controller 8\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 13\n", + "Final AIM Controller 8\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 13\n", + "Final AIM Controller 8\n", + "Opt Freq Controller 38\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 28\n", + "Gaussian SP Controller 13\n", + "Final AIM Controller 8\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 13\n", + "Final AIM Controller 8\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 13\n", + "Final AIM Controller 8\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 8\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 9\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 9\n", + "AimReor Controller 28\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 9\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 9\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 9\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 9\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 9\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 9\n", + "Opt Freq Controller 39\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 9\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 9\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 9\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 9\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 9\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 9\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 9\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 10\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 10\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 10\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 10\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 10\n", + "Opt Freq Controller 39\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 10\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 10\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 10\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 10\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 10\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 10\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 10\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 10\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "Opt Freq Controller 40\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "Opt Freq Controller 40\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "Opt Freq Controller 40\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "Opt Freq Controller 40\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 11\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "Opt Freq Controller 40\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor 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Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "Opt Freq Controller 40\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 12\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 13\n", + "Opt Freq Controller 40\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 13\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 13\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM 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"stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 13\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 13\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "Opt Freq Controller 40\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "Opt Freq Controller 40\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 29\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", 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AIM Controller 14\n", + "Opt Freq Controller 41\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 30\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 30\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 30\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 30\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 30\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 30\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 30\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 30\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 30\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 30\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 31\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 31\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "Opt Freq Controller 42\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 31\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 31\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 31\n", + "Gaussian SP 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14\n", + "Final AIM Controller 14\n", + "AimReor Controller 32\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 32\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 32\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "Opt Freq Controller 43\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 32\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 32\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 32\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 32\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", 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Controller 14\n", + "AimReor Controller 33\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 33\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 33\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 33\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 33\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 33\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 34\n", + "Gaussian SP 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processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 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processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 34\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "Opt Freq Controller 46\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + 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SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 35\n", + "Gaussian SP Controller 14\n", + "Final AIM Controller 14\n", + "AimReor Controller 36\n", + "Gaussian SP Controller 15\n", + "Final AIM Controller 14\n", + "AimReor 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Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "Opt Freq Controller 48\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "Opt Freq Controller 48\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "Opt Freq Controller 48\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ 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37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "Opt Freq Controller 48\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "Opt Freq Controller 48\n", + "\u001b[34m\u001b[1mReport\u001b[0m: no active processes selected.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "REPORT:aiida.process_control:no active processes selected.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n", + "AimReor Controller 37\n", + "Gaussian SP Controller 16\n", + "Final AIM Controller 14\n" + ] + } + ], + "source": [ + "# loop over submitting in batches every interval until all are run\n", + "from aiida.engine.processes.control import play_processes\n", + "while controller3.num_already_run < g16opt_controller.num_to_run + g16opt_controller.num_already_run:\n", + " # Submit Gaussian batches every hour. 12 AIM loops * 5 min\n", + " g16opt_controller.submit_new_batch()\n", + " print(f'Opt Freq Controller {g16opt_controller.num_already_run}')\n", + " i=0\n", + " play_processes(all_entries=True)\n", + " while i < 12:\n", + " #submit AIM batches every 5 minutes\n", + " i = i+1\n", + " controller.submit_new_batch()\n", + " print(f'AimReor Controller {controller.num_already_run}')\n", + " controller2.submit_new_batch()\n", + " print(f'Gaussian SP Controller {controller2.num_already_run}')\n", + " print(f'Final AIM Controller {controller3.num_already_run}')\n", + " controller3.submit_new_batch()\n", + " time.sleep(300)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "aiida3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.5" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/examples/fragmenting_workchain.ipynb b/examples/fragmenting_workchain.ipynb deleted file mode 100644 index b9916d6..0000000 --- a/examples/fragmenting_workchain.ipynb +++ /dev/null @@ -1,170 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 2, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u001b[34m\u001b[1mProfile: \u001b[0m\u001b[1mifgtest\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 8543\u001b[0m\n" - ] - } - ], - "source": [ - "%load_ext aiida\n", - "%aiida\n", - "%verdi daemon stop\n", - "from aiida.engine import submit\n", - "import time\n", - "from aiida import orm\n", - "from aiida.orm import Int, Code, Dict, SinglefileData, load_node\n", - "from aiida.plugins.factories import DataFactory, WorkflowFactory\n", - "from aiida_aimall.controllers import AimAllSubmissionController, AimReorSubmissionController, GaussianSubmissionController\n", - "MultiFragmentWorkChain = WorkflowFactory('multifrag')\n", - "%verdi daemon start\n", - "%verdi status\n", - "\n", - "builder = MultiFragmentWorkChain.get_builder()\n", - "cml_dict = Dict(dict = {'1':'/Users/chemlab/Documents/KLG Notes/Python Packages/klg_fragmentation_workchain/DUDE_02395577_vgfr2_decoys_C26H28N6O4_CIR.cml',\n", - " '2':'/Users/chemlab/Documents/KLG Notes/Python Packages/klg_fragmentation_workchain/DUDE_02533854_braf_decoys_C28H23N3O3S2_CIR.cml',\n", - " '3':'/Users/chemlab/Documents/KLG Notes/Python Packages/klg_fragmentation_workchain/DUDE_03770066_mk14_decoys_C26H23FN4O4S_CIR.cml'})\n", - "CmlFileData = SinglefileData('/Users/chemlab/Documents/KLG Notes/Python Packages/klg_fragmentation_workchain/DUDE_03770066_mk14_decoys_C26H23FN4O4S_CIR.cml')\n", - "frag_params = Dict({'input':'/Users/chemlab/Documents/KLG Notes/Python Packages/klg_fragmentation_workchain/DUDE_03770066_mk14_decoys_C26H23FN4O4S_CIR.cml','bb_patt':'[$([C;X4;!R]):1]-[$([R,!$([C;X4]);!#0;!#9;!#17;!#35;!#1]):2]','keep_only_children':True,'cml_file':'','include_parent':True,'input_type':'cmlfile'})\n", - "frag_dict = Dict(dict=frag_params)\n", - "# cmldict = load_node('f4471f2e')\n", - "# frag_dict = load_node('72ce51e5')\n", - "parameters = Dict(dict={\n", - " 'link0_parameters': {\n", - " '%chk':'aiida.chk',\n", - " \"%mem\": \"300MB\",\n", - " \"%nprocshared\": 1,\n", - " },\n", - " 'functional':'wb97xd',\n", - " 'basis_set':'aug-cc-pvtz',\n", - " 'charge': 0,\n", - " 'multiplicity': 1,\n", - " 'route_parameters': {'opt': None, 'Output':'WFX'},\n", - " \"input_parameters\": {\"output.wfx\": None},\n", - " \n", - " })\n", - "g16code = orm.load_code('gaussian@gtest')\n", - "\n", - "builder.frag_params = frag_params\n", - "builder.cml_file_dict = cml_dict\n", - "builder.g16_opt_params = parameters\n", - "builder.g16_code = g16code\n", - "\n", - "controller = AimReorSubmissionController(\n", - " parent_group_label = 'opt_wfx',\n", - " group_label = 'aim_reor',\n", - " max_concurrent = 1,\n", - " code_label='aimall2@gtest'\n", - ")\n", - "\n", - "sp_parameters = Dict(dict={\n", - " 'link0_parameters': {\n", - " '%chk':'aiida.chk',\n", - " \"%mem\": \"300MB\",\n", - " \"%nprocshared\": 1,\n", - " },\n", - " 'functional':'wb97xd',\n", - " 'basis_set':'aug-cc-pvtz',\n", - " 'charge': 0,\n", - " 'multiplicity': 1,\n", - " 'route_parameters': {'nosymmetry':None, 'Output':'WFX'},\n", - " \"input_parameters\": {\"output.wfx\": None},\n", - " \n", - " })\n", - "controller2 = GaussianSubmissionController(\n", - " parent_group_label = 'reor_structs',\n", - " group_label = 'gaussian_sp',\n", - " max_concurrent = 1,\n", - " code_label='gaussian@gtest',\n", - " g16_sp_params=sp_parameters\n", - ")\n", - "\n", - "controller3 = AimAllSubmissionController(\n", - " code_label='aimall2@gtest',\n", - " parent_group_label = 'reor_wfx',\n", - " group_label = 'aim_reor',\n", - " max_concurrent = 1\n", - ")" - ] - }, - { - "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, - "metadata": {}, - "outputs": [], - "source": [ - "submit(builder)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "while True:\n", - " controller.submit_new_batch(dry_run=False)\n", - " controller2.submit_new_batch(dry_run=False)\n", - " controller3.submit_new_batch(dry_run=False)\n", - " time.sleep(120)" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "aiida3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.11.5" - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/examples/input_files/__init__.py b/examples/input_files/__init__.py deleted file mode 100644 index e69de29..0000000 diff --git a/examples/input_files/file1.txt b/examples/input_files/file1.txt deleted file mode 100644 index 3f2cce1..0000000 --- a/examples/input_files/file1.txt +++ /dev/null @@ -1,2 +0,0 @@ -file with content -content1 diff --git a/examples/input_files/file2.txt b/examples/input_files/file2.txt deleted file mode 100644 index 5bb0129..0000000 --- a/examples/input_files/file2.txt +++ /dev/null @@ -1,2 +0,0 @@ -file with content -content2