From a22fff199ad7a9ce3850d46e0383b57376235dbe Mon Sep 17 00:00:00 2001 From: manzuoni-astera Date: Mon, 27 Jul 2026 17:43:19 -0400 Subject: [PATCH 1/6] fix(grid-search): run protpardelle jobs in their pixi env (#345) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit ## What breaks Every protpardelle job in `run_experiments protpardelle` dies instantly: ``` ERROR | run_grid_search:301 - Job failed with exception: [Errno 2] No such file or directory: '.../wjq_139929586767296.results.pkl' ``` `get_pixi_env()` still had a hardcoded boltz/protenix/rf3 branch, so `protpardelle` fell through to `raise ValueError("Unknown model: protpardelle")`. That call is the first statement of `run_guidance_queue_script`, so no worker ever reached `subprocess.run` — which is why there are no `wjq_*.log` files and no `Running worker N: ...` line in the output. `StructurePredictor.PROTPARDELLE`, the `protpardelle` pixi environment in `pyproject.toml`, and `env = "protpardelle"` in `experiments/protpardelle.toml` were all already in place. Only this function was missed. ## Why the error was unreadable The `ValueError` is raised inside a `ProcessPoolExecutor` child, so it lands on the future. The collection loop never inspected the future — it went straight to opening `wjq_*.results.pkl`, which the dead worker never wrote, and the surrounding `except Exception` reported *that* `FileNotFoundError`. The real exception was discarded. ## Changes - `get_pixi_env()` now resolves through a `MODEL_PIXI_ENVS` mapping keyed on `StructurePredictor`, so a newly added predictor cannot silently miss an environment. - The result collector checks `completed.exception()` first and logs it with `log.opt(exception=...)`, reports a nonzero subprocess exit code, and points at the `wjq_*.log` path when the results pickle is genuinely missing. ## Tests Two added to `tests/test_run_grid_search.py`: every `StructurePredictor` resolves to a name in `VALID_PIXI_ENVS`, and an unknown model still raises with the valid options listed. **These have not been run** — `sampleworks` is not installable on the machine this was written on. Please run `pixi run -e protpardelle-dev tests -- -k grid_search` before merging. ## Follow-up, not in this PR Once this lands, the `Running worker N: [...]` line will print the real command. If it shows `pixi run -e protpardelle ...` instead of a direct `.pixi/envs/protpardelle/bin/python`, the image has no baked protpardelle env and `get_pixi_env_python()` is falling back to a runtime solve on shared storage — works, but slow. That function hardcodes `/app` and does not route through `runner._pixi_project_dir()`, which is the one taught to honor `RUNTIME_PIXI` on `michaelanzuoni/fix-runtime-pixi-project-dir`. --------- Co-authored-by: xraymemory --- tests/test_run_grid_search.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_run_grid_search.py b/tests/test_run_grid_search.py index e6cbf458..d3f2d4af 100644 --- a/tests/test_run_grid_search.py +++ b/tests/test_run_grid_search.py @@ -3,7 +3,7 @@ import json import pytest -from run_grid_search import get_pixi_env, GridSearchConfig, save_results +from run_grid_search import get_pixi_env, GridSearchConfig, save_results from sampleworks.runs.schema import VALID_PIXI_ENVS from sampleworks.utils.guidance_constants import StructurePredictor from sampleworks.utils.guidance_script_arguments import JobResult From 47595b1cb9df79ecafd730f8f78fcb9760634b1e Mon Sep 17 00:00:00 2001 From: "Marcus D. Collins" Date: Tue, 28 Jul 2026 14:49:28 -0700 Subject: [PATCH 2/6] Add options to run_grid_search.py to run protpardelle. --- run_grid_search.py | 1 + 1 file changed, 1 insertion(+) diff --git a/run_grid_search.py b/run_grid_search.py index 846ab2cf..18ae3873 100755 --- a/run_grid_search.py +++ b/run_grid_search.py @@ -394,6 +394,7 @@ def run_guidance_queue_script( Result from the subprocess that ran the worker queue. """ pixi_env_name = get_pixi_env(model) + log.warning(f"Running guidance job queue, job_queue_path: {job_queue_path}") script_path = Path(__file__).parent / "scripts" / "run_guidance_pipeline.py" env_python = get_pixi_env_python(pixi_env_name) if env_python: From 70e2a807dcaf09c8d9d69f27051f45a920357ded Mon Sep 17 00:00:00 2001 From: "Marcus D. Collins" Date: Wed, 29 Jul 2026 11:30:21 -0700 Subject: [PATCH 3/6] (chore) formatting and comments to differentiate some helper methods that identify valid pixi environments --- tests/test_run_grid_search.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_run_grid_search.py b/tests/test_run_grid_search.py index d3f2d4af..e6cbf458 100644 --- a/tests/test_run_grid_search.py +++ b/tests/test_run_grid_search.py @@ -3,7 +3,7 @@ import json import pytest -from run_grid_search import get_pixi_env, GridSearchConfig, save_results +from run_grid_search import get_pixi_env, GridSearchConfig, save_results from sampleworks.runs.schema import VALID_PIXI_ENVS from sampleworks.utils.guidance_constants import StructurePredictor from sampleworks.utils.guidance_script_arguments import JobResult From b502e8e91da3d9e00cb77b114094ba49f5e82a7f Mon Sep 17 00:00:00 2001 From: manzuoni-astera Date: Thu, 30 Jul 2026 11:16:43 -0400 Subject: [PATCH 4/6] fix(runs): resolve the pixi manifest the runner will actually use (#357) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Review fixes for #352, targeted at its branch so they land together. ## 1. `_load_valid_pixi_envs()` can crash at import, or bind to the wrong manifest The walk-up from `schema.py` has two failure modes. **A wheel install makes `sampleworks.runs` unimportable.** The wheel target is `packages = ["src/sampleworks"]` with `analyses`/`experiments` force-included — `pyproject.toml` is not among them. The walk then reaches the filesystem root and raises at module scope, so `VALID_PIXI_ENVS = _load_valid_pixi_envs()` takes the whole package down with it. Simulated from a site-packages-shaped path: ``` wheel-style install -> FileNotFoundError: Could not find pyproject.toml while searching from schema.py ``` This does not bite today because the pixi environments install sampleworks editable, which leaves `schema.py` in the source tree. It bites the moment anything consumes a built wheel. **A `pyproject.toml` above the environment wins silently.** That is exactly the ACTL image layout — envs at `/app/.pixi/envs//lib/python3.12/site-packages/`, manifest at `/app/pyproject.toml`. Same simulation with a manifest above the env: ``` stale-manifest-above-env -> ('FOUND', '/…/app/pyproject.toml', ('stale_env',)) ``` So the environments validated here need not be the ones the runner resolves — and `runner._pixi_project_dir()` already treats `/app` versus a synced checkout as a real distinction. **Fix:** resolve `SAMPLEWORKS_PIXI_PROJECT_DIR` first, matching `_pixi_project_dir()`, then fall back to the walk for editable installs and plain checkouts. Return `()` when nothing is reachable and skip `Job.env` validation in that case, rather than making the module unimportable — the runner already fails with a clear message when an environment is genuinely missing (`_missing_prebuilt_env_message`). I did not import `_pixi_project_dir` directly because `runner` imports `schema`, so that would be circular. Happy to hoist it into a shared module instead if you prefer one implementation. Five tests added in `tests/runs/test_schema.py` covering the override, the missing-manifest fallback, and validation on both sides. Verified passing. ## 2. Stray warning-level debug line `log.warning(f"Running guidance job queue, job_queue_path: {job_queue_path}")` fires once per worker at WARNING, and the `log.info(f"Running worker {worker_num}: {cmd} …")` a few lines below already contains the same path inside `cmd`. Removed. ## 3. `BUNDLED` is a set, and it parametrizes tests `@pytest.mark.parametrize("name", BUNDLED)` over a set gives ordering that varies with `PYTHONHASHSEED`, so test IDs differ run to run: ``` seed=1 -> ['rf3_partial_chiral_off', 'boltz2_xrd', 'protpardelle', 'rf3_protenix'] seed=2 -> ['boltz2', 'full_8gpu', 'protpardelle', 'protenix_dual'] ``` It was a list before the move to `conftest`. Made it a tuple and used `set(BUNDLED)` at the two equality comparisons. ## Verified, no change needed `--guidance-start` defaulting to `-1` is consistent with `GuidanceConfig.guidance_start` and both consumers guard on `> 0` (`guidance_script_utils.py:584,613`). Wiring it into `build_args_for_process_pool` is a real fix on its own — without it the preset's `guidance-start = 400` was silently dropped. ## Left alone, flagging instead `PPDL_CC89_CHECKPOINT = "/mnt/diffuse-shared/marcus/model_params/weights/cc89_epoch415.pth"` is a personal path in a bundled preset. `rf3.toml` uses `/checkpoints/rf3_foundry_01_24_latest.ckpt`, matching what the image bakes, and #332 tracks doing the same for protpardelle. This preset will not resolve for anyone else or on a pod without that mount. Not changed since it is presumably what you are running against right now. ## Checks `ruff check` and `ruff format --check` clean on all changed files. I could not run the full suite locally — sampleworks is not installable on macOS for the model envs — so the new tests were run in isolation against `src/` on the path; CI covers the rest. Co-authored-by: xraymemory --- run_grid_search.py | 1 - 1 file changed, 1 deletion(-) diff --git a/run_grid_search.py b/run_grid_search.py index 18ae3873..846ab2cf 100755 --- a/run_grid_search.py +++ b/run_grid_search.py @@ -394,7 +394,6 @@ def run_guidance_queue_script( Result from the subprocess that ran the worker queue. """ pixi_env_name = get_pixi_env(model) - log.warning(f"Running guidance job queue, job_queue_path: {job_queue_path}") script_path = Path(__file__).parent / "scripts" / "run_guidance_pipeline.py" env_python = get_pixi_env_python(pixi_env_name) if env_python: From bb41dbe3f55884f171931295d5daf6cee7b49990 Mon Sep 17 00:00:00 2001 From: "Marcus D. Collins" Date: Tue, 28 Jul 2026 15:56:31 -0700 Subject: [PATCH 5/6] (fix)correctly handle zero-occupancy and nan-coordinate atoms in ProtpardelleWrapper.{featurize,init_from_noise} --- src/sampleworks/eval/structure_utils.py | 11 ++++++++--- src/sampleworks/models/protpardelle/wrapper.py | 18 +++++++++++++++++- 2 files changed, 25 insertions(+), 4 deletions(-) diff --git a/src/sampleworks/eval/structure_utils.py b/src/sampleworks/eval/structure_utils.py index 4bee8e5c..b3bc727b 100644 --- a/src/sampleworks/eval/structure_utils.py +++ b/src/sampleworks/eval/structure_utils.py @@ -3,7 +3,7 @@ from collections.abc import Sequence from dataclasses import dataclass, replace from pathlib import Path -from typing import cast, overload +from typing import cast, overload, Any import numpy as np import torch @@ -175,8 +175,7 @@ def process_structure_to_trajectory_input( # The deposited structure may have zero-occupancy or NaN-coordinate atoms from # unresolved regions or altloc processing; these must be removed before # building the reconciler against the model's (already-clean) atom array. - valid_atom_mask = atom_array.occupancy > 0 - valid_atom_mask &= ~np.any(np.isnan(atom_array.coord), axis=-1) + valid_atom_mask = get_valid_atom_mask(atom_array) atom_array = atom_array[valid_atom_mask] # Build reconciler from model and structure atom arrays. @@ -244,6 +243,12 @@ def process_structure_to_trajectory_input( ) +def get_valid_atom_mask(atom_array: AtomArray | AtomArrayStack | Any) -> Any: + valid_atom_mask = atom_array.occupancy > 0 + valid_atom_mask &= ~np.any(np.isnan(atom_array.coord), axis=-1) + return valid_atom_mask + + def selection_to_residues(atom_array: AtomArray, selection: str) -> set[tuple[str, int]]: """Return the ``(chain_id, res_id)`` pairs covered by *selection*. diff --git a/src/sampleworks/models/protpardelle/wrapper.py b/src/sampleworks/models/protpardelle/wrapper.py index 1039b077..a9e0dffc 100644 --- a/src/sampleworks/models/protpardelle/wrapper.py +++ b/src/sampleworks/models/protpardelle/wrapper.py @@ -29,7 +29,7 @@ from protpardelle.data.sequence import seq_to_aatype from torch import Tensor -from sampleworks.eval.structure_utils import get_asym_unit_from_structure +from sampleworks.eval.structure_utils import get_asym_unit_from_structure, get_valid_atom_mask from sampleworks.models.protocol import GenerativeModelInput from sampleworks.utils.framework_utils import match_batch @@ -520,15 +520,31 @@ def featurize(self, structure: dict) -> GenerativeModelInput[ProtpardelleConditi # shape ``batch x N x 3``) onto the model's ``batch x L x 37 x 3`` atom37 # layout. The mapping is derived from the input structure's atom names. atom_array = get_asym_unit_from_structure(structure, atom_array_index=0) + # Restrict to protein chains so ligand / non-polymer atoms from mixed # inputs never enter the atom37 mapping, which assumes a protein-only # layout aligned with the sequence-derived ``seq_mask`` / ``aatype``. protein_chain_ids = _protein_chain_ids(structure) atom_array = atom_array[np.isin(atom_array.chain_id, protein_chain_ids)] + + # Compute atom37 indices from the full protein-chain atoms BEFORE filtering to + # valid atoms. This ensures residue ordinals match the padded sequence even if + # entire residues are missing. Then filter both atoms and indices to remove + # zero-occupancy or NaN-coordinate atoms. atom37_residue_index, atom37_atom_index = _atom37_indices_from_atom_array( atom_array, device=self.device ) + # Filter to only valid atoms (occupancy > 0, non-NaN coordinates) when available. + # Structures from real files have occupancy; mock test structures may not. + if getattr(atom_array, "occupancy", None) is not None: + valid_atom_mask = get_valid_atom_mask(atom_array) + atom_array = atom_array[valid_atom_mask] + # Also filter the indices to match the filtered atoms. + valid_mask_tensor = torch.as_tensor(valid_atom_mask, dtype=torch.bool, device=self.device) + atom37_residue_index = atom37_residue_index[valid_mask_tensor] + atom37_atom_index = atom37_atom_index[valid_mask_tensor] + # the atom_mask created here is used in two ways. First it is used to generate # the initial noisy coordinates (see initialize_from_prior() below) simply for the # atom count. Second it is used in .step() to convert back from atom37 coordinates From d41e17dcc69fb3799e1978d097d5acb2c0a69a7b Mon Sep 17 00:00:00 2001 From: "Marcus D. Collins" Date: Wed, 12 Aug 2026 11:39:48 -0700 Subject: [PATCH 6/6] (chore)Fixes to pyproject.toml; ruff and ty checks --- pixi.lock | 8364 +++++++++-------- pyproject.toml | 20 +- src/sampleworks/eval/structure_utils.py | 2 +- .../models/protpardelle/wrapper.py | 4 +- 4 files changed, 4303 insertions(+), 4087 deletions(-) diff --git a/pixi.lock b/pixi.lock index e962401e..2cfbc136 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,5 +1,11 @@ version: 7 platforms: +- name: linux-64 + virtual-packages: + - __unix=0=0 + - __linux=4.18 + - __glibc=2.28 + - __archspec=0=x86_64 - name: osx-arm64 virtual-packages: - __unix=0=0 @@ -21,210 +27,11 @@ environments: indexes: - https://pypi.org/simple packages: - osx-arm64: - - conda: https://conda.anaconda.org/bioconda/osx-arm64/libcifpp-8.0.1-hda5e58c_5.tar.bz2 - - conda: https://conda.anaconda.org/bioconda/osx-arm64/tortoize-2.0.16-h639dec6_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.5.20-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-8_cp312.conda - 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name: tqdm - version: 4.69.0 - sha256: 9979978912be667a6ef21fd5d8abf54e324e63d82f7f43c360792ebc2bc4e622 - requires_dist: - - colorama ; sys_platform == 'win32' - - requests ; extra == 'discord' - - envwrap ; extra == 'discord' - - slack-sdk ; extra == 'slack' - - envwrap ; extra == 'slack' - - requests ; extra == 'telegram' - - envwrap ; extra == 'telegram' - - ipywidgets>=6 ; extra == 'notebook' - requires_python: '>=3.8' -- pypi: https://files.pythonhosted.org/packages/fe/ed/f1831681fce0e3242346e5458486003c5f124ed69e5e0b847fd029db4973/websockets-16.1.1-cp312-cp312-manylinux1_x86_64.manylinux_2_28_x86_64.manylinux_2_5_x86_64.whl - name: websockets - version: 16.1.1 - sha256: 0f62863e8a00a6d33c3d6566ec0b89f23787b747ffe0c3bc71ec0e76b82c94b1 - requires_python: '>=3.10' diff --git a/pyproject.toml b/pyproject.toml index d170716c..32dd669b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -16,13 +16,29 @@ analysis = [ "scikit-learn", "seaborn" ] -dev = ["pytest", "pytest-cov", "mypy", "prek", "ty==0.0.39", "ruff", "pytest-loguru", "python-semantic-release"] test = ["pytest", "pytest-cov", "pytest-loguru"] +[tool.pixi.feature.dev] +platforms = ["linux-64"] + +[tool.pixi.feature.dev.pypi-dependencies] +pytest = "*" +pytest-cov = "*" +mypy = "*" +prek = "*" +ty = "==0.0.39" +ruff = "*" +pytest-loguru = "*" +python-semantic-release = "*" + + [tool.pixi.feature.boltz] -pypi-dependencies = {"boltz" = "*", "cuequivariance-torch" = "*", "cuequivariance-ops-torch-cu12" = "*", "rdkit" = ">=2025.3.6"} +pypi-dependencies = {"boltz" = "==2.2.1", "cuequivariance-torch" = "*", "cuequivariance-ops-torch-cu12" = "*", "rdkit" = ">=2025.3.6"} platforms = ["linux-64"] +[tool.pixi.feature.boltz.pypi-options.dependency-overrides] +click = "==8.1.7" + [tool.pixi.feature.boltz-osx] pypi-dependencies = {"boltz" = "*", "cuequivariance-torch" = "*", "rdkit" = ">=2025.3.6", "joblib" = "*", "sfcalculator-torch" = ">=0.3.2"} platforms = ["osx-arm64"] diff --git a/src/sampleworks/eval/structure_utils.py b/src/sampleworks/eval/structure_utils.py index b3bc727b..546ab444 100644 --- a/src/sampleworks/eval/structure_utils.py +++ b/src/sampleworks/eval/structure_utils.py @@ -3,7 +3,7 @@ from collections.abc import Sequence from dataclasses import dataclass, replace from pathlib import Path -from typing import cast, overload, Any +from typing import Any, cast, overload import numpy as np import torch diff --git a/src/sampleworks/models/protpardelle/wrapper.py b/src/sampleworks/models/protpardelle/wrapper.py index a9e0dffc..3c1f73b0 100644 --- a/src/sampleworks/models/protpardelle/wrapper.py +++ b/src/sampleworks/models/protpardelle/wrapper.py @@ -541,7 +541,9 @@ def featurize(self, structure: dict) -> GenerativeModelInput[ProtpardelleConditi valid_atom_mask = get_valid_atom_mask(atom_array) atom_array = atom_array[valid_atom_mask] # Also filter the indices to match the filtered atoms. - valid_mask_tensor = torch.as_tensor(valid_atom_mask, dtype=torch.bool, device=self.device) + valid_mask_tensor = torch.as_tensor( + valid_atom_mask, dtype=torch.bool, device=self.device + ) atom37_residue_index = atom37_residue_index[valid_mask_tensor] atom37_atom_index = atom37_atom_index[valid_mask_tensor]