include abiflows

Dockerfile

@@ -114,9 +114,12 @@ RUN pip install -e .
 # RUN pip install git+https://github.com/fekad/jupyter-fireworks-proxy.git \
 #  && jupyter serverextension enable --sys-prefix jupyter_server_proxy
 
+# temporarily install abiflows from develop repository
+RUN pip install git+https://github.com/gpetretto/abiflows.git@develop
+
 WORKDIR $HOME
 
 COPY --chown=$NB_UID:$NB_GID tutorials tutorials
-COPY --chown=$NB_UID:$NB_GID configs/my_launchpad.yaml .fireworks/
-COPY --chown=$NB_UID:$NB_GID configs/manager.yml configs/scheduler.yml .abinit/abipy/
+COPY --chown=$NB_UID:$NB_GID configs/FW_config.yaml configs/my_launchpad.yaml configs/my_fworker.yaml configs/my_qadapter.yaml configs/SLURM_template.txt .fireworks/
+COPY --chown=$NB_UID:$NB_GID configs/manager.yml configs/scheduler.yml configs/fw_manager.yaml .abinit/abipy/
 

configs/FW_config.yaml

+PRINT_FW_JSON: True
+LAUNCHPAD_LOC: /home/jovyan/.fireworks/my_launchpad.yaml
+FWORKER_LOC: /home/jovyan/.fireworks/my_fworker.yaml
+QUEUEADAPTER_LOC: /home/jovyan/.fireworks/my_qadapter.yaml
+SUBMIT_SCRIPT_NAME: FW_submit.script
+QUEUE_UPDATE_INTERVAL: 3
+EXCEPT_DETAILS_ON_RERUN: True
+REMOVE_USELESS_DIRS: True

configs/SLURM_template.txt

+#!/bin/bash -l
+
+#SBATCH --nodes=$${nodes}
+#SBATCH --ntasks=$${ntasks}
+#SBATCH --ntasks-per-node=$${ntasks_per_node}
+#SBATCH --ntasks-per-core=$${ntasks_per_core}
+#SBATCH --core-spec=$${core_spec}
+#SBATCH --exclude=$${exclude_nodes}
+#SBATCH --cpus-per-task=$${cpus_per_task}
+#SBATCH --gpus-per-task=$${gpus_per_task}
+#SBATCH --gres=$${gres}
+#SBATCH --qos=$${qos}
+#SBATCH --time=$${walltime}
+#SBATCH --time-min=$${time_min}
+#SBATCH --partition=$${queue}
+#SBATCH --account=$${account}
+#SBATCH --job-name=$${job_name}
+#SBATCH --license=$${license}
+#SBATCH --output=$${job_name}-%j.out
+#SBATCH --error=$${job_name}-%j.error
+#SBATCH --constraint=$${constraint}
+#SBATCH --signal=$${signal}
+#SBATCH --mem=$${mem}
+#SBATCH --mem-per-cpu=$${mem_per_cpu}
+#SBATCH --mail-type=$${mail_type}
+#SBATCH --mail-user=$${mail_user}
+
+
+$${pre_rocket}
+cd $${launch_dir}
+$${rocket_launch}
+$${post_rocket}
+

configs/fw_manager.yaml

+fw_policy:
+    autoparal: True
+    rerun_same_dir: False
+    allow_local_restart: False
+    mpirun_cmd: mpirun
+    max_restarts: 30
+    abipy_manager: /home/jovyan/.abinit/abipy/manager.yml
+

configs/manager.yml

@@ -4,26 +4,44 @@
 # policy:
 #   autoparal: 0
 
+hardware: &hardware
+  num_nodes: 1
+  sockets_per_node: 1
+  cores_per_socket: 4
+  mem_per_node: 16 Gb
+
+job: &job
+  mpi_runner: "mpirun"
+  # pre_run: "export PATH=$HOME/git_repos/abinit/build_gcc/src/98_main:$PATH"
+
+
 qadapters: # List of `qadapters` objects  (just one in this simplified example)
-- priority: 1
-  queue:
-    qtype: shell        # "Submit" jobs via the shell.
-    qname: localhost    # "Submit" to the localhost queue
+  - priority: 2
+    queue:
+      qtype: shell        # "Submit" jobs via the shell.
+      qname: localhost    # "Submit" to the localhost queue
                         # (it's a fake queue in this case)
 
-  job:
-    mpi_runner: "mpirun"
-    # pre_run: "export PATH=$HOME/git_repos/abinit/build_gcc/src/98_main:$PATH"
+    limits:
+      timelimit: 01:00:00   #  Time-limit for each task.
+      max_cores: 4          #  Max number of cores that can be used by a single task.
+      hint_cores:  2
+
+    hardware: *hardware
+    job: *job
+
 
-  limits:
-    timelimit: 01:00:00   #  Time-limit for each task.
-    max_cores: 4          #  Max number of cores that can be used by a single task.
-    hint_cores:  2
+  - priority: 1
+    queue:
+      qname: debug
+      qtype: slurm
+    limits:
+      timelimit: 2:00:0
+      min_cores: 1
+      max_cores: 2
+      min_mem_per_proc: 1
+    hardware: *hardware
+    job: *job
 
-  hardware:
-    num_nodes: 1
-    sockets_per_node: 1
-    cores_per_socket: 4
-    mem_per_node: 16 Gb
 
 ##############################

configs/my_fworker.yaml

+name: jovyan_worker
+category: ''
+query: '{}'

configs/my_qadapter.yaml

+_fw_name: CommonAdapter
+_fw_q_type: SLURM
+_fw_template_file: /home/jovyan/.fireworks/SLURM_template.txt
+rocket_launch: rlaunch singleshot
+ntasks: 1
+walltime: '02:0:0'
+queue: debug
+account: null
+job_name: null
+pre_rocket: null
+post_rocket: null

configs/slurm.conf

@@ -45,5 +45,5 @@ SlurmctldLogFile=/var/log/slurm-llnl/slurmctld.log
 SlurmdLogFile=/var/log/slurm-llnl/slurmd.log
 
 # COMPUTE NODES
-NodeName=localhost CPUs=1 State=UNKNOWN
+NodeName=localhost CPUs=4 State=UNKNOWN
 PartitionName=debug Nodes=localhost Default=YES MaxTime=INFINITE State=UP

tutorials/Abiflows - results analysis.ipynb

+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "realistic-humanity",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from abiflows.database.mongoengine.utils import DatabaseData\n",
+    "from pymatgen.core import Structure\n",
+    "from abiflows.database.mongoengine.abinit_results import RelaxResult, DfptResult\n",
+    "from jupyter_jsmol.pymatgen import quick_view"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "martial-football",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "%matplotlib notebook"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "altered-outdoors",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "db = DatabaseData(host='mongo', port=27017, collection='relax',\n",
+    "                  database='fireworks', username=None, password=None)\n",
+    "db.connect_mongoengine()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "proprietary-humidity",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "with db.switch_collection(RelaxResult) as RelaxResult:\n",
+    "    relaxed_results = RelaxResult.objects(mp_id=\"mp-149\")\n",
+    "    relaxed = relaxed_results[0]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "useful-indicator",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# load the relaxed Structure\n",
+    "structure = Structure.from_dict(relaxed.abinit_output.structure)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "going-agent",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "quick_view(structure)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "suitable-czech",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "gsr = relaxed.abinit_output.gsr.abiopen()\n",
+    "print(gsr)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "swedish-poison",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "fig = gsr.plot_bz()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "proved-endorsement",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "db.collection = \"phonon\"\n",
+    "with db.switch_collection(DfptResult) as DfptResult:\n",
+    "    ph_results = DfptResult.objects()\n",
+    "    ph_res = ph_results[0]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "narrative-religion",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "ddb = ph_res.abinit_output.ddb.abiopen()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "antique-ceremony",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "phb = ddb.anaget_phmodes_at_qpoint([0,0,0])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "cutting-hopkins",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "phb.phfreqs"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "ambient-glossary",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "phbst, phdos = ddb.anaget_phbst_and_phdos_files(line_density=10)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "electric-narrative",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "fig = phbst.plot_phbands()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "comparative-pacific",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "phbst.phbands.create_phononwebsite_json(\"/home/jovyan/Si_phononwebsite.json\")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "electric-second",
+   "metadata": {},
+   "source": [
+    "Download the Si_phononwebsite.json file on your local machine and upload it on the following website to display the atomic displacents associated to the phonon modes: http://henriquemiranda.github.io/phononwebsite/phonon.html"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "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": "3.8.8"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}

tutorials/phonon_wf.py

+from abipy.abilab import Structure
+from abiflows.fireworks.workflows.abinit_workflows import DfptFWWorkflow
+from abiflows.database.mongoengine.utils import DatabaseData
+from abiflows.database.mongoengine.abinit_results import RelaxResult
+
+# data for the database where the relaxed structures were stored
+source_db = DatabaseData(host='mongo', port=27017, collection='relax',
+                  database='fireworks', username=None, password=None)
+
+# data for the database where the phonon results will be stored.
+# note that these can be in different databases or in the same.
+# The collections should be different
+db = DatabaseData(host='mongo', port=27017, collection='phonon',
+                  database='fireworks', username=None, password=None)
+
+# Open the connection to the database
+source_db.connect_mongoengine()
+
+# in case you are using multiple workers for the same fireworks db (i.e. different clusters or queues)
+# it may be a good idea to set the worker explicitly. One can just get the name from the configuration:
+# fworker = FWorker.from_file(os.path.join(os.getenv("HOME"), ".fireworks", "my_fworker.yaml"))
+# or you can also just write the name of the fworker explicitely
+#fworker_name = 'name_of_the_fworker'
+
+mp_id = 'mp-149'
+
+# This context manager is required to use the collection name selected in source_db
+# By default mongoengine uses the name of the class (in this case RelaxResult) as
+# name of the collection to query.
+with source_db.switch_collection(RelaxResult) as RelaxResult:
+    # download from the database the relaxed structure
+    # This relies on mongoengine (http://mongoengine.org/) to interact with the database.
+    # See the module abiflows.database.mongoengine.abinit_results for the objects used to store the results
+    relaxed_results = RelaxResult.objects(mp_id=mp_id)
+
+    # Assume that there is one and only one result matching the query. In real cases you might want to check this.
+    # At this point is an instance of a RelaxResult object
+    relaxed = relaxed_results[0]
+
+    # load the relaxed Structure
+    structure = Structure.from_dict(relaxed.abinit_output.structure)
+    # use the same k-point sampling as the one of the relax
+    kppa = relaxed.abinit_input.kppa
+    ngkpt = relaxed.abinit_input.ngkpt
+
+    # The AbinitInput object used for the relax is stored in the database.
+    # We get it to use the same approximations used during the relaxation.
+    relax_input = relaxed.abinit_input.last_input.to_mgobj()
+
+    # We use the same k and q point grid
+    qppa = kppa
+    extra_abivars = dict(chkprim=1, nstep=100, chksymbreak=1, paral_kgb=1)
+    # as for the relax workflow, information stored in the database for the calculation. In particular information
+    # about the source structure.
+    initialization_info = dict(kppa=kppa, mp_id=mp_id,
+                               relax_db=source_db.as_dict_no_credentials(), relax_id=relaxed.id,
+                               relax_tol_val=1e-6, qppa=qppa)
+
+    # In this case the base is the input file of the of the relax workflow.
+    # Use the DfptFWWorkflow that allow to calculate the different kind of Dfpt perturbations
+    # with abinit in a single workflow. In this case only the phonons.
+    gen = DfptFWWorkflow.from_gs_input(structure=structure, gs_input=relax_input, extra_abivars=extra_abivars, autoparal=True,
+                                       initialization_info=initialization_info, do_ddk=True, do_dde=True, ph_ngqpt=[1,1,1],
+                                       do_strain=False)
+
+    # add to the workflow a step that automatically adds the results to the database in the collection specified above.
+    gen.add_mongoengine_db_insertion(db)
+
+    # add a step to the workflow that cleans up files with this extensions once the other calculations are completed.
+    # The list of extensions is customizable and these are usually file that won't be needed again.
+    # Here we do not delete the DDB files.
+    gen.add_final_cleanup(["WFK", "1WF", "WFQ", "1POT", "1DEN"])
+
+    # This will specify that all the steps will be forced to be executed on the same worker
+    # and will set the worker to the one chosen before for the existing fireworks. This step is not mandatory.
+    #gen.fix_fworker(fworker_name)
+
+    # adds the workflow to the fireworks database. It will use the fireworks LaunchPad that has been set by default.
+    # If a different one should be used it can be passed as an argument.
+    gen.add_to_db()

tutorials/relax.py

+from fireworks import FWorker
+import os
+import pseudo_dojo
+from abiflows.fireworks.workflows.abinit_workflows import RelaxFWWorkflow
+from abiflows.database.mongoengine.utils import DatabaseData
+from pymatgen.ext.matproj import MPRester
+from pymatgen.core.structure import Structure
+from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
+import abipy.data as abidata
+
+
+# use the pseudo dojo table of pseudopotentials. These are good pseudopotentials. If you want to use
+# some other kind of pseudos you will need to provide explicitly the cutoff for the calculation
+pseudo_table = pseudo_dojo.OfficialDojoTable.from_djson_file(
+    os.path.join(pseudo_dojo.dojotable_absdir("ONCVPSP-PBE-PDv0.4"), 'standard.djson'))
+pseudo_path = pseudo_dojo.dojotable_absdir("ONCVPSP-PBE-PDv0.4")
+
+# connection data of the output MongoDB database
+# it can be the same database used for fireworks with other collections or a different one
+db = DatabaseData(host='mongo', port=27017, collection='relax',
+                  database='fireworks', username=None, password=None)
+
+# in case you are using multiple workers for the same fireworks db (i.e. different clusters or queues) it may be a good idea
+# setting the worker explicitly. Here I just get the name
+#fworker = FWorker.from_file(os.path.join(os.getenv("HOME"), ".fireworks", "my_fworker.yaml"))
+
+# Get the structure from the Materials Project. mp-149 is silicon.
+mp_id = 'mp-149'
+#structure = MPRester().get_structure_by_material_id(mp_id)
+structure = abidata.structure_from_cif("si.cif")
+spga = SpacegroupAnalyzer(structure)
+structure = spga.get_primitive_standard_structure()
+
+# check if the pseudo is available and just selects those that are needed for the specific structure
+try:
+    pseudos = pseudo_table.get_pseudos_for_structure(structure)
+except BaseException as e:
+    print("no pseudo")
+    exit(1)
+
+# density of k-points per reciprocal atom. set to 1500 for phonons.
+kppa = 500
+
+# this will be read at the end of the workflow to store this information in the database. It is not mandatory
+initialization_info = dict(kppa=kppa, mp_id=mp_id)
+
+# use a more strict tolmxf in case this might be needed, for example for phonon calculations.
+tolmxf = 1e-5
+
+#override some default parameters from the factory function
+extra_abivars = dict(tolmxf=tolmxf, ionmov=2, chksymbreak=1, ntime=30, nstep=100)
+# uncomment this if you want to try paral_kgb=1
+#extra_abivars['paral_kgb'] = 1
+
+
+# this will create a fireworks workflow object (still not added to fireworks database)
+# check the function for the different options available.
+# The OneSymmetric option will set a single shift that respects the symmetry of the crystal.
+# The target_dilatmx means that the dilatmx parameter will be automatically progressively
+# reduced and relaxation restarted until the desired value has been used.
+gen = RelaxFWWorkflow.from_factory(structure, pseudo_table, kppa=kppa, spin_mode="unpolarized", extra_abivars=extra_abivars,
+                                   autoparal=True, initialization_info=initialization_info, target_dilatmx=1.01,
+                                   smearing=None, shift_mode='OneSymmetric', ecut=5)
+
+# add to the workflow a step that automatically adds the results to the database in the collection specified above.
+gen.add_mongoengine_db_insertion(db)
+
+# add a step to the workflow that cleans up files with this extensions once the other calculations are completed.
+# The list of extensions is customizable and these are usually file that won't be needed again
+gen.add_final_cleanup(["WFK", "1WF", "DEN", "WFQ", "DDB"])
+
+# This will specify that all the steps will be forced to be executed on the same worker
+# and will set the worker to the one chosen before for the existing fireworks. This step is not mandatory.
+#gen.fix_fworker(fworker.name)
+
+# adds the workflow to the fireworks database. It will use the fireworks LaunchPad that has been set by default.
+# If a different one should be used it can be passed as an argument.
+fw_id_maps = gen.add_to_db()
+
+print("{} submitted".format(mp_id))