From 61afaff1a89b755937aedbb44e16ea022f2fd3ad Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Wed, 3 Jun 2026 10:40:41 -0500 Subject: [PATCH 1/8] Update lockfile --- pixi.lock | 28992 +++++++++++++++++++++++++--------------------------- pixi.toml | 2 +- 2 files changed, 14002 insertions(+), 14992 deletions(-) diff --git a/pixi.lock b/pixi.lock index cc6520a..374dbbe 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,97 +1,259 @@ -version: 6 +version: 7 +platforms: +- name: linux-64 +- name: osx-arm64 environments: default: channels: - url: https://conda.anaconda.org/conda-forge/ indexes: - https://pypi.org/simple - options: - pypi-prerelease-mode: if-necessary-or-explicit packages: linux-64: - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.13.5-py312h5d8c7f2_0.conda + - 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pytest ; extra == 'test' + requires_python: '>=3.8' diff --git a/pixi.toml b/pixi.toml index 7409814..6211132 100644 --- a/pixi.toml +++ b/pixi.toml @@ -21,7 +21,7 @@ openmmtools = "*" rdkit = "2023.*" sqlmodel = "*" pytorch = "*" -smee = "*" +smee-base = "*" descent = "*" dask = "*" dask-jobqueue = "*" From 855bdcd68b36dcc45c7912c715579e5c3e10ab55 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Wed, 3 Jun 2026 10:52:53 -0500 Subject: [PATCH 2/8] Add minimization settings --- dimsim/compute/apps.py | 10 ++++++++-- dimsim/compute/workflow.py | 1 + dimsim/configs/compute/minimization.py | 15 +++++++++++++++ 3 files changed, 24 insertions(+), 2 deletions(-) create mode 100644 dimsim/configs/compute/minimization.py diff --git a/dimsim/compute/apps.py b/dimsim/compute/apps.py index 47d5937..bbc21d8 100644 --- a/dimsim/compute/apps.py +++ b/dimsim/compute/apps.py @@ -3,6 +3,7 @@ from parsl.app.app import python_app from dimsim.configs.compute.density import DensityConfig +from dimsim.configs.compute.minimization import MinimizationConfig, default_minimization_settings @python_app @@ -105,7 +106,9 @@ def prepare_openmm_system( @python_app def minimize_energy( - system_future: dict[str, DensityConfig | openmm.System], job_dir: str + system_future: dict[str, DensityConfig | openmm.System], + job_dir: str, + minimization_settings: MinimizationConfig = default_minimization_settings, ) -> dict[str, DensityConfig | float]: import logging @@ -150,7 +153,10 @@ def minimize_energy( original_state = simulation.context.getState(energy=True) - simulation.minimizeEnergy() + simulation.minimizeEnergy( + tolerance=minimization_settings["tolerance"], + maxIterations=minimization_settings["max_iterations"], + ) # simulation.reporters.append(openmm.app.DCDReporter(outputs[0].filepath, 100)) diff --git a/dimsim/compute/workflow.py b/dimsim/compute/workflow.py index d863521..f571dc0 100644 --- a/dimsim/compute/workflow.py +++ b/dimsim/compute/workflow.py @@ -37,6 +37,7 @@ def submit(self, compute_config: DensityConfig): # 2. set up openmm system setup_future = prepare_openmm_system(pack_future, job_dir) + # TODO: How to wire settings for individual apps into the public-facing run()? # 3 (for now ...) get minimized energy minimize_future = minimize_energy(setup_future, job_dir) diff --git a/dimsim/configs/compute/minimization.py b/dimsim/configs/compute/minimization.py new file mode 100644 index 0000000..b1e14f3 --- /dev/null +++ b/dimsim/configs/compute/minimization.py @@ -0,0 +1,15 @@ +import typing + + +class MinimizationSettings(typing.TypedDict): + tolerance: float + """Energy tolerance, passed directly to LocalEnergyMinimizer.minimize()""" + + max_iterations: int + """Maximum number of iterations, passed directly to LocalEnergyMinimizer.minimize()""" + + +default_minimization_settings = MinimizationSettings( + tolerance=10.0, # kJ/mol + max_iterations=0, +) From 3dcff5e403a336e9ffd11fb3caa82eb4644db395 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Wed, 3 Jun 2026 11:58:30 -0500 Subject: [PATCH 3/8] Try tying simulation settings into property config --- dimsim/compute/apps.py | 8 ++++---- dimsim/configs/compute/density.py | 5 ++++- dimsim/configs/compute/minimization.py | 4 ++-- examples/run_density.py | 5 +++++ 4 files changed, 15 insertions(+), 7 deletions(-) diff --git a/dimsim/compute/apps.py b/dimsim/compute/apps.py index bbc21d8..c8ade2d 100644 --- a/dimsim/compute/apps.py +++ b/dimsim/compute/apps.py @@ -3,7 +3,7 @@ from parsl.app.app import python_app from dimsim.configs.compute.density import DensityConfig -from dimsim.configs.compute.minimization import MinimizationConfig, default_minimization_settings +from dimsim.configs.compute.minimization import MinimizationConfig, default_minimization_config @python_app @@ -108,7 +108,7 @@ def prepare_openmm_system( def minimize_energy( system_future: dict[str, DensityConfig | openmm.System], job_dir: str, - minimization_settings: MinimizationConfig = default_minimization_settings, + minimization_config: MinimizationConfig = default_minimization_config, ) -> dict[str, DensityConfig | float]: import logging @@ -154,8 +154,8 @@ def minimize_energy( original_state = simulation.context.getState(energy=True) simulation.minimizeEnergy( - tolerance=minimization_settings["tolerance"], - maxIterations=minimization_settings["max_iterations"], + tolerance=minimization_config["tolerance"], + maxIterations=minimization_config["max_iterations"], ) # simulation.reporters.append(openmm.app.DCDReporter(outputs[0].filepath, 100)) diff --git a/dimsim/configs/compute/density.py b/dimsim/configs/compute/density.py index b14c737..4ee5266 100644 --- a/dimsim/configs/compute/density.py +++ b/dimsim/configs/compute/density.py @@ -1,5 +1,6 @@ import typing +from dimsim.configs.compute.minimization import MinimizationConfig from dimsim.configs.targets.thermo import DataEntry @@ -12,6 +13,8 @@ class DensityConfig(typing.TypedDict): n_molecules: int + minimization_config: MinimizationConfig + """ - Maybe add an RNG seed? + Maybe add an RNG seed? - this would be wrapped into equilibration and/or production MD runs """ diff --git a/dimsim/configs/compute/minimization.py b/dimsim/configs/compute/minimization.py index b1e14f3..67164f5 100644 --- a/dimsim/configs/compute/minimization.py +++ b/dimsim/configs/compute/minimization.py @@ -1,7 +1,7 @@ import typing -class MinimizationSettings(typing.TypedDict): +class MinimizationConfig(typing.TypedDict): tolerance: float """Energy tolerance, passed directly to LocalEnergyMinimizer.minimize()""" @@ -9,7 +9,7 @@ class MinimizationSettings(typing.TypedDict): """Maximum number of iterations, passed directly to LocalEnergyMinimizer.minimize()""" -default_minimization_settings = MinimizationSettings( +default_minimization_config = MinimizationConfig( tolerance=10.0, # kJ/mol max_iterations=0, ) diff --git a/examples/run_density.py b/examples/run_density.py index d4822a0..1ec0dec 100644 --- a/examples/run_density.py +++ b/examples/run_density.py @@ -1,6 +1,7 @@ from dimsim.compute.configs import local_config, slurm_config from dimsim.compute.workflow import SimulationWorkflow from dimsim.configs.compute.density import DensityConfig +from dimsim.configs.compute.minimization import MinimizationConfig from dimsim.datasets.thermoml import ThermoMLDataSet dataset = ThermoMLDataSet.from_xml(open("dimsim/_tests/data/thermoml/single_density.xml").read()) @@ -15,6 +16,10 @@ target=target, force_field="openff-2.3.0.offxml", n_molecules=200 + extra_n_molecules, + minimization_config=MinimizationConfig( + tolerance=0.0, + max_iterations=100, + ), ) ) From 82257958040eb5641aadca21e5da64d50d9768af Mon Sep 17 00:00:00 2001 From: "Matthew W. 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pkg:pypi/yarl?source=hash-mapping + size: 147964 + timestamp: 1779246743925 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zeromq-4.3.5-h10816f8_11.conda sha256: 01fd50d2801b23b59fafea6bf704a6c5faf0f5969104400eae0e6572cb2e5304 md5: d31c0e54c4f9c51100ec8c812ee925d1 @@ -18121,19 +19454,6 @@ packages: purls: [] size: 245404 timestamp: 1779124076307 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/zeromq-4.3.5-h888dc83_9.conda - sha256: b6f9c130646e5971f6cad708e1eee278f5c7eea3ca97ec2fdd36e7abb764a7b8 - md5: 26f39dfe38a2a65437c29d69906a0f68 - depends: - - __osx >=11.0 - - libcxx >=19 - - libsodium >=1.0.20,<1.0.21.0a0 - - krb5 >=1.21.3,<1.22.0a0 - license: MPL-2.0 - license_family: MOZILLA - purls: [] - size: 244772 - timestamp: 1757371008525 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zlib-1.3.2-h8088a28_2.conda sha256: 8dd2ac25f0ba714263aac5832d46985648f4bfb9b305b5021d702079badc08d2 md5: f1c0bce276210bed45a04949cfe8dc20 diff --git a/pixi.toml b/pixi.toml index 6211132..f90dee8 100644 --- a/pixi.toml +++ b/pixi.toml @@ -18,7 +18,7 @@ openff-nagl-base = "*" openff-nagl-models = "*" openmm = "8.4.*" openmmtools = "*" -rdkit = "2023.*" +rdkit = "*" sqlmodel = "*" pytorch = "*" smee-base = "*" @@ -27,6 +27,10 @@ dask = "*" dask-jobqueue = "*" dask-kubernetes = "*" distributed = "*" +# shim for upstream incompatibilities +# https://github.com/huggingface/datasets/issues/7742 +# pyarrow <21 might also work +datasets = ">=2.20" [pypi-dependencies] rdkit-stubs = "*" From aa7e496e4cff126c18947aabb74f1e9e37f7e012 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Tue, 9 Jun 2026 15:34:30 -0500 Subject: [PATCH 5/8] Refactor preparation to separate simulation step --- dimsim/compute/apps.py | 86 +++++++++++++++++++++++++++++++------- dimsim/compute/workflow.py | 22 +++++++--- 2 files changed, 86 insertions(+), 22 deletions(-) diff --git a/dimsim/compute/apps.py b/dimsim/compute/apps.py index c8ade2d..fa0e1ac 100644 --- a/dimsim/compute/apps.py +++ b/dimsim/compute/apps.py @@ -1,5 +1,7 @@ import openmm +import openmm.app from openff.toolkit import Topology +from parsl import File from parsl.app.app import python_app from dimsim.configs.compute.density import DensityConfig @@ -105,32 +107,28 @@ def prepare_openmm_system( @python_app -def minimize_energy( +def prepare_openmm_simulation( system_future: dict[str, DensityConfig | openmm.System], job_dir: str, - minimization_config: MinimizationConfig = default_minimization_config, -) -> dict[str, DensityConfig | float]: +) -> dict[str, DensityConfig | tuple[File]]: import logging - import openmm - import openmm.app - import openmm.unit from openff.toolkit import Molecule, Topology logging.basicConfig( filename=f"{job_dir}/simulation.log", level=logging.INFO, ) - logging.info("Starting energy minimization app") + logging.info("Starting OpenMM simulation creation app") system = system_future["openmm_system"] - data_entry = system_future["compute_config"]["target"] + compute_config: DensityConfig = system_future["compute_config"] + data_entry = compute_config["target"] # this should be in Kelvin - temperature = system_future["compute_config"]["target"]["temperature"] + temperature = compute_config["target"]["temperature"] packed_topology_file = f"{job_dir}/packed_topology.pdb" - minimized_topology_file = f"{job_dir}/minimized_topology.pdb" molecules = [Molecule.from_smiles(smiles) for smiles in data_entry["smiles"]] @@ -151,6 +149,63 @@ def minimize_energy( simulation.context.setPositions(topology.get_positions().to_openmm()) + simulation_files = [ + File(f"{job_dir}/simulation_toology.pdb"), + File(f"{job_dir}/simulation_system.xml"), + File(f"{job_dir}/simulation_integrator.xml"), + File(f"{job_dir}/simulation_checkpoint.chk"), + ] + + with open(simulation_files[0].filepath, "w") as f: + openmm.app.PDBFile.writeFile( + topology=simulation.topology, + positions=simulation.context.getState(getPositions=True).getPositions(), + file=f, + ) + + with open(simulation_files[1].filepath, "w") as f: + f.write(openmm.XmlSerializer.serialize(simulation.system)) + + with open(simulation_files[2].filepath, "w") as f: + f.write(openmm.XmlSerializer.serialize(simulation.integrator)) + + simulation.saveCheckpoint(simulation_files[3].filepath) + + return { + "compute_config": compute_config, + "simulation_files": tuple(simulation_files), + } + + +@python_app +def minimize_energy( + simulation_future: dict[str, DensityConfig | openmm.app.Simulation], + job_dir: str, + minimization_config: MinimizationConfig = default_minimization_config, +) -> dict[str, DensityConfig | float]: + import logging + + import openmm + import openmm.app + import openmm.unit + + minimized_topology_file = f"{job_dir}/minimized_topology.pdb" + + simulation_files: tuple[File, File, File] = simulation_future["simulation_files"] + + with open(simulation_files[0].filepath) as f: + topology = openmm.app.PDBFile(f).getTopology() + + with open(simulation_files[1].filepath) as f: + system = openmm.XmlSerializer.deserialize(f.read()) + + with open(simulation_files[2].filepath) as f: + integrator = openmm.XmlSerializer.deserialize(f.read()) + + with open(simulation_files[3].filepath, "rb") as f: + simulation = openmm.app.Simulation(topology, system, integrator) + simulation.loadCheckpoint(f) + original_state = simulation.context.getState(energy=True) simulation.minimizeEnergy( @@ -158,11 +213,6 @@ def minimize_energy( maxIterations=minimization_config["max_iterations"], ) - # simulation.reporters.append(openmm.app.DCDReporter(outputs[0].filepath, 100)) - - # print("Minimized energy, now running 10,000 steps of dynamics...") - # simulation.step(10_000) - final_state = simulation.context.getState(energy=True, positions=True) with open(minimized_topology_file, "w") as f: @@ -173,7 +223,11 @@ def minimize_energy( logging.info(f"Minimized energy from {original:.2f} to {final:.2f}") - return original, final + return { + "compute_config": simulation_future["compute_config"], + "original_energy": original, + "final_energy": final, + } @python_app diff --git a/dimsim/compute/workflow.py b/dimsim/compute/workflow.py index f571dc0..2c2bd02 100644 --- a/dimsim/compute/workflow.py +++ b/dimsim/compute/workflow.py @@ -1,9 +1,11 @@ +import json import pathlib import parsl from dimsim.compute.apps import ( minimize_energy, + prepare_openmm_simulation, prepare_openmm_system, prepare_packed_topology, ) @@ -24,6 +26,11 @@ def submit(self, compute_config: DensityConfig): job_id = make_job_id(compute_config) job_dir = get_job_paths(self.base_dir, job_id)["root"] + pathlib.Path(job_dir).mkdir(exist_ok=True) + + with open(f"{job_dir}/compute_config_{compute_config['tag']}.json", "w") as f: + f.write(json.dumps(compute_config, indent=4)) + if is_complete(self.base_dir, job_id): return None # already done, skip @@ -37,15 +44,18 @@ def submit(self, compute_config: DensityConfig): # 2. set up openmm system setup_future = prepare_openmm_system(pack_future, job_dir) + # 3. set up openmm simulation + simulation_future = prepare_openmm_simulation(setup_future, job_dir) + # TODO: How to wire settings for individual apps into the public-facing run()? - # 3 (for now ...) get minimized energy - minimize_future = minimize_energy(setup_future, job_dir) + # 4 (for now ...) get minimized energy + minimize_future = minimize_energy(simulation_future, job_dir) - # 3. run equilibration step - # 4. run "production" step + # 1. run equilibration step + # 1. run "production" step # sim_future = run_simulation(config_future, job_dir) - # 5. analyze trajectory - # 6. check for convergence, if not converged, run more production and repeat + # 1. analyze trajectory + # 1. check for convergence, if not converged, run more production and repeat # analysis_future = analyze_trajectory(sim_future, job_dir) return {"job_id": job_id, "future": minimize_future} From d9bfec032dff29c0ca210d620c23c25bcc4e1f74 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Tue, 9 Jun 2026 15:35:50 -0500 Subject: [PATCH 6/8] Update dependencies --- pixi.lock | 3642 ++++++++++++----------------------------------------- pixi.toml | 4 +- 2 files changed, 785 insertions(+), 2861 deletions(-) diff --git a/pixi.lock b/pixi.lock index 075296b..2908aaf 100644 --- a/pixi.lock +++ b/pixi.lock @@ -11,8 +11,7 @@ environments: packages: linux-64: - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.13.5-py312h5d8c7f2_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-25.1.0-py312h4c3975b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.1-py312h5d8c7f2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.9.3-hef928c7_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.13-h2c9d079_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.12.6-hb03c661_0.conda @@ -47,7 +46,6 @@ environments: - 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cffi ; implementation_name == 'pypy' + requires_python: '>=3.8' diff --git a/pixi.toml b/pixi.toml index f90dee8..15a9def 100644 --- a/pixi.toml +++ b/pixi.toml @@ -13,7 +13,7 @@ pyyaml = "*" numpy = "*" setuptools_scm = "*" openff-toolkit = "0.18.*" -openff-interchange = "0.5.*" +openff-interchange = ">=0.5.2" openff-nagl-base = "*" openff-nagl-models = "*" openmm = "8.4.*" @@ -45,10 +45,12 @@ dev = [ "py312", "openeye", "test", "typing", "dev" ] [feature.dev.dependencies] openff-packmol = "0.1.*" +packmol = "*" pymol-open-source = "*" [feature.dev.pypi-dependencies] pre-commit = "*" +ipython = "*" parsl = "*" [feature.openeye] From 3ee37ba502fcea2d6f79b93e990af15c497bf7e8 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Mon, 15 Jun 2026 14:55:59 -0500 Subject: [PATCH 7/8] Add equilibration detection --- dimsim/compute/equilibration.py | 12 + pixi.lock | 3522 +++++++++++++++++++++++++++---- pixi.toml | 3 + 3 files changed, 3073 insertions(+), 464 deletions(-) create mode 100644 dimsim/compute/equilibration.py diff --git a/dimsim/compute/equilibration.py b/dimsim/compute/equilibration.py new file mode 100644 index 0000000..e5353f0 --- /dev/null +++ b/dimsim/compute/equilibration.py @@ -0,0 +1,12 @@ +import red +import polars +import numpy + +def assert_equilibrated(simulation_data: polars.DataFrame) -> bool: + idx, g_, ess = red.detect_equilibration_window( + numpy.array(simulation_data["Potential Energy (kJ/mole)"]), + method="min_sse", + plot=True, + ) + + return (ess > 50) and (idx < len(simulation_data) * 0.5) \ No newline at end of file diff --git a/pixi.lock b/pixi.lock index 2908aaf..3a385d0 100644 --- a/pixi.lock +++ b/pixi.lock @@ -30,19 +30,19 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-blobs-cpp-12.16.0-hf824e48_2.conda - 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cffi ; implementation_name == 'pypy' requires_python: '>=3.8' +- pypi: https://files.pythonhosted.org/packages/f9/33/bd5b9137445ea4b680023eb0469b2bb969d61303dedb2aac6560ff3d14a1/notebook_shim-0.2.4-py3-none-any.whl + name: notebook-shim + version: 0.2.4 + sha256: 411a5be4e9dc882a074ccbcae671eda64cceb068767e9a3419096986560e1cef + requires_dist: + - jupyter-server>=1.8,<3 + - pytest ; extra == 'test' + - pytest-console-scripts ; extra == 'test' + - pytest-jupyter ; extra == 'test' + - pytest-tornasync ; extra == 'test' + requires_python: '>=3.7' diff --git a/pixi.toml b/pixi.toml index 15a9def..6396f4f 100644 --- a/pixi.toml +++ b/pixi.toml @@ -11,6 +11,7 @@ run_tests = "python -m pytest -v --cov=dimsim --cov-config=pyproject.toml --cov- pydantic = "=2" pyyaml = "*" numpy = "*" +polars = "*" setuptools_scm = "*" openff-toolkit = "0.18.*" openff-interchange = ">=0.5.2" @@ -52,6 +53,8 @@ pymol-open-source = "*" pre-commit = "*" ipython = "*" parsl = "*" +jupyterlab = "*" +red-molsim = "*" [feature.openeye] channels = [ "openeye", "conda-forge" ] From 7b964f3fb5105727c6382649f4a21eec011bd0a7 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Mon, 15 Jun 2026 18:29:16 -0500 Subject: [PATCH 8/8] Add equilibration configs --- dimsim/compute/apps.py | 92 +++++++++++++++++++++++-- dimsim/compute/equilibration.py | 9 +-- dimsim/compute/workflow.py | 16 ++++- dimsim/configs/compute/ensemble.py | 6 ++ dimsim/configs/compute/equilibration.py | 11 +++ examples/run_density.py | 2 +- 6 files changed, 125 insertions(+), 11 deletions(-) create mode 100644 dimsim/configs/compute/ensemble.py create mode 100644 dimsim/configs/compute/equilibration.py diff --git a/dimsim/compute/apps.py b/dimsim/compute/apps.py index fa0e1ac..6ffb428 100644 --- a/dimsim/compute/apps.py +++ b/dimsim/compute/apps.py @@ -5,6 +5,7 @@ from parsl.app.app import python_app from dimsim.configs.compute.density import DensityConfig +from dimsim.configs.compute.equilibration import EquilibrationConfig from dimsim.configs.compute.minimization import MinimizationConfig, default_minimization_config @@ -110,7 +111,7 @@ def prepare_openmm_system( def prepare_openmm_simulation( system_future: dict[str, DensityConfig | openmm.System], job_dir: str, -) -> dict[str, DensityConfig | tuple[File]]: +) -> dict[str, DensityConfig | tuple[File, File, File, File]]: import logging from openff.toolkit import Molecule, Topology @@ -143,7 +144,7 @@ def prepare_openmm_simulation( integrator=openmm.LangevinMiddleIntegrator( temperature * openmm.unit.kelvin, 1.0 / openmm.unit.picosecond, - 1.0 * openmm.unit.femtoseconds, + 1.0 * openmm.unit.femtoseconds, # TODO: This should be wired to user-valuable ), ) @@ -179,10 +180,10 @@ def prepare_openmm_simulation( @python_app def minimize_energy( - simulation_future: dict[str, DensityConfig | openmm.app.Simulation], + simulation_future: dict[str, DensityConfig | tuple[File, File, File, File]], job_dir: str, minimization_config: MinimizationConfig = default_minimization_config, -) -> dict[str, DensityConfig | float]: +) -> dict[str, DensityConfig | float | tuple[File]]: import logging import openmm @@ -191,7 +192,7 @@ def minimize_energy( minimized_topology_file = f"{job_dir}/minimized_topology.pdb" - simulation_files: tuple[File, File, File] = simulation_future["simulation_files"] + simulation_files: tuple[File, File, File, File] = simulation_future["simulation_files"] with open(simulation_files[0].filepath) as f: topology = openmm.app.PDBFile(f).getTopology() @@ -223,13 +224,94 @@ def minimize_energy( logging.info(f"Minimized energy from {original:.2f} to {final:.2f}") + minimized_files: list[File] = [ + File(f"{job_dir}/minimized_topology.pdb"), + File(f"{job_dir}/minimized_system.xml"), + File(f"{job_dir}/minimized_integrator.xml"), + File(f"{job_dir}/minimized_checkpoint.chk"), + ] + + with open(minimized_files[0].filepath, "w") as f: + openmm.app.PDBFile.writeFile( + topology=simulation.topology, + positions=simulation.context.getState(getPositions=True).getPositions(), + file=f, + ) + + with open(minimized_files[1].filepath, "w") as f: + f.write(openmm.XmlSerializer.serialize(simulation.system)) + + with open(minimized_files[2].filepath, "w") as f: + f.write(openmm.XmlSerializer.serialize(simulation.integrator)) + + simulation.saveCheckpoint(minimized_files[3].filepath) + return { "compute_config": simulation_future["compute_config"], "original_energy": original, "final_energy": final, + "simulation_files": tuple(minimized_files), } +@python_app +def run_equilibration( + compute_config: DensityConfig, + equilibration_config: EquilibrationConfig, + minimization_future: dict[str, DensityConfig | float | tuple[File]], + job_dir: str, +) -> dict[str, File]: + # TODO: Expose barostat (+ thermostat?) to user + + minimized_files: tuple[File, File, File, File] = minimization_future["simulation_files"] + + with open(minimized_files[0].filepath) as f: + topology = openmm.app.PDBFile(f).getTopology() + + with open(minimized_files[1].filepath) as f: + system = openmm.XmlSerializer.deserialize(f.read()) + + with open(minimized_files[2].filepath) as f: + integrator = openmm.XmlSerializer.deserialize(f.read()) + + with open(minimized_files[3].filepath, "rb") as f: + simulation = openmm.app.Simulation(topology, system, integrator) + simulation.loadCheckpoint(f) + + simulation.system.addForce( + openmm.MonteCarloBarostat( + 1.0 * openmm.unit.atmosphere, + 300.0 * openmm.unit.kelvin, + ) + ) + + simulation.context.reinitialize(preserveState=True) + + trajectory_file = File(f"{job_dir}/trajectory.dcd") + data_file = File(f"{job_dir}/simulation_data.log") + + simulation.reporters.append( + openmm.app.StateDataReporter( + file=data_file.filepath, + reportInterval=1000, + step=True, + potentialEnergy=True, + kineticEnergy=True, + totalEnergy=True, + temperature=True, + volume=True, + density=True, + speed=True, + ) + ) + + simulation.reporters.append(openmm.app.DCDReporter(trajectory_file.filepath, 1000)) + + simulation.step(equilibration_config["steps_per_iteration"]) + + return {"trajectory_file": trajectory_file} + + @python_app def run_simulation(config, job_dir, steps=10000): ... diff --git a/dimsim/compute/equilibration.py b/dimsim/compute/equilibration.py index e5353f0..c1fd649 100644 --- a/dimsim/compute/equilibration.py +++ b/dimsim/compute/equilibration.py @@ -1,12 +1,13 @@ -import red -import polars import numpy +import polars +import red + def assert_equilibrated(simulation_data: polars.DataFrame) -> bool: - idx, g_, ess = red.detect_equilibration_window( + idx, _g, ess = red.detect_equilibration_window( numpy.array(simulation_data["Potential Energy (kJ/mole)"]), method="min_sse", plot=True, ) - return (ess > 50) and (idx < len(simulation_data) * 0.5) \ No newline at end of file + return (ess > 50) and (idx < len(simulation_data) * 0.5) diff --git a/dimsim/compute/workflow.py b/dimsim/compute/workflow.py index 2c2bd02..6f28b08 100644 --- a/dimsim/compute/workflow.py +++ b/dimsim/compute/workflow.py @@ -8,9 +8,12 @@ prepare_openmm_simulation, prepare_openmm_system, prepare_packed_topology, + run_equilibration, ) from dimsim.compute.jobs import get_job_paths, is_complete, make_job_id from dimsim.configs.compute.density import DensityConfig +from dimsim.configs.compute.ensemble import Ensemble +from dimsim.configs.compute.equilibration import EquilibrationConfig class SimulationWorkflow: @@ -51,6 +54,17 @@ def submit(self, compute_config: DensityConfig): # 4 (for now ...) get minimized energy minimize_future = minimize_energy(simulation_future, job_dir) + equilibration_future = run_equilibration( + compute_config=compute_config, + equilibration_config=EquilibrationConfig( + ensemble=Ensemble.NVT, + steps_per_iteration=1_000_000, + step_size=1.0, + ), + minimization_future=minimize_future, + job_dir=job_dir, + ) + # 1. run equilibration step # 1. run "production" step # sim_future = run_simulation(config_future, job_dir) @@ -58,7 +72,7 @@ def submit(self, compute_config: DensityConfig): # 1. check for convergence, if not converged, run more production and repeat # analysis_future = analyze_trajectory(sim_future, job_dir) - return {"job_id": job_id, "future": minimize_future} + return {"job_id": job_id, "future": equilibration_future} def submit_batch(self, compute_configs: list[DensityConfig]): """Submit many jobs, skipping already-complete ones.""" diff --git a/dimsim/configs/compute/ensemble.py b/dimsim/configs/compute/ensemble.py new file mode 100644 index 0000000..0364140 --- /dev/null +++ b/dimsim/configs/compute/ensemble.py @@ -0,0 +1,6 @@ +from enum import Enum + + +class Ensemble(Enum): + NVT = "nvt" + NPT = "npt" diff --git a/dimsim/configs/compute/equilibration.py b/dimsim/configs/compute/equilibration.py new file mode 100644 index 0000000..2f8a0b2 --- /dev/null +++ b/dimsim/configs/compute/equilibration.py @@ -0,0 +1,11 @@ +import typing + +from dimsim.configs.compute.ensemble import Ensemble + + +class EquilibrationConfig(typing.TypedDict): + ensemble: Ensemble + + steps_per_iteration: int + + step_size: float diff --git a/examples/run_density.py b/examples/run_density.py index 1ec0dec..ff6579b 100644 --- a/examples/run_density.py +++ b/examples/run_density.py @@ -9,7 +9,7 @@ job_specs = list() for target in dataset.properties: - for extra_n_molecules in range(20): + for extra_n_molecules in range(0, 20, 10): job_specs.append( DensityConfig( tag="density",