From f24d9fcde62506be0f35486cf348889cc4394384 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Thu, 4 Jun 2026 21:50:47 +1000 Subject: [PATCH 1/6] add fix --- src/recharge_io.py | 45 +++++++++++++++------ src/tests/test_system.py | 15 ++++--- studies/025_openff_recharge/targets.tar.gz | Bin 42863 -> 35791 bytes 3 files changed, 42 insertions(+), 18 deletions(-) diff --git a/src/recharge_io.py b/src/recharge_io.py index f97d81088..e78b5a655 100644 --- a/src/recharge_io.py +++ b/src/recharge_io.py @@ -17,7 +17,7 @@ from forcebalance.target import Target try: - from openff.recharge.charges import ChargeSettings + from openff.recharge.charges.qc import QCChargeSettings from openff.recharge.esp.storage import MoleculeESPStore from openff.recharge.optimize import ElectricFieldObjective, ESPObjective # ElectricFieldOptimization, ESPOptimization from openff.recharge.charges.bcc import BCCCollection @@ -118,20 +118,24 @@ def _initialize(self): bcc_index = bcc_smirks.index(parameter_smirks) bcc_to_parameter_index[bcc_index] = parameter_index - fixed_parameters = [ - i for i in range(len(bcc_smirks)) if i not in bcc_to_parameter_index + # The BCC parameters being optimized, identified by their SMIRKS pattern. + # ``compute_objective_terms`` now expects the SMIRKS of the *trainable* + # parameters (previously it expected the indices of the *fixed* ones). The + # order of these keys defines the column ordering of the design matrix, so it + # must match the ``_parameter_to_bcc_map`` used to map BCCs back to FB params. + trainable_bcc_indices = [ + i for i in range(len(bcc_smirks)) if i in bcc_to_parameter_index ] + bcc_parameter_keys = [bcc_smirks[i] for i in trainable_bcc_indices] self._parameter_to_bcc_map = np.array( - [ - bcc_to_parameter_index[i] - for i in range(len(bcc_collection.parameters)) - if i not in fixed_parameters - ] + [bcc_to_parameter_index[i] for i in trainable_bcc_indices] ) # TODO: Currently only AM1 is supported by the SMIRNOFF handler. - charge_settings = ChargeSettings(theory="am1", symmetrize=True, optimize=True) + charge_settings = QCChargeSettings( + theory="am1", symmetrize=True, optimize=True + ) # Pre-calculate the expensive operations which are needed to evaluate the # objective function, but do not depend on the current parameters. @@ -140,18 +144,29 @@ def _initialize(self): "electric-field": ElectricFieldObjective, }[self.recharge_property] + # Retrieve the ESP records to train against. They are gathered per molecule so + # that the ordering matches the per-molecule residual ranges computed below. + esp_records = [ + esp_record + for smiles_pattern in smiles + for esp_record in esp_store.retrieve(smiles_pattern) + ] + objective_terms = [ objective_term for objective_term in optimization_class.compute_objective_terms( - smiles, esp_store, bcc_collection, fixed_parameters, charge_settings + esp_records, + charge_collection=charge_settings, + bcc_collection=bcc_collection, + bcc_parameter_keys=bcc_parameter_keys, ) ] self._design_matrix = np.vstack( - [objective_term.design_matrix for objective_term in objective_terms] + [objective_term.atom_charge_design_matrix for objective_term in objective_terms] ) self._target_residuals = np.vstack( - [objective_term.target_residuals for objective_term in objective_terms] + [objective_term.reference_values for objective_term in objective_terms] ) # Track which residuals map to which molecule. @@ -285,6 +300,12 @@ def get(self, mvals, AGrad=True, AHess=True): else: raise NotImplementedError() + # Flatten to a 1-D vector of one gradient per BCC. The ESP branch yields + # a column vector of shape (n_bcc, 1); older NumPy used to silently squeeze + # the resulting (1,)-shaped slices into the scalar assignment below, but + # newer NumPy raises instead, so squeeze explicitly here. + bcc_gradient = np.asarray(bcc_gradient).reshape(-1) + for bcc_index, parameter_index in enumerate(self._parameter_to_bcc_map): loss_gradient[parameter_index] = bcc_gradient[bcc_index] diff --git a/src/tests/test_system.py b/src/tests/test_system.py index 5bf8aed93..7c8d0f5e8 100644 --- a/src/tests/test_system.py +++ b/src/tests/test_system.py @@ -52,12 +52,15 @@ EXPECTED_OPENFF_TORSIONPROFILE_RESULTS = array([-8.6810e-02, 6.7106e-03, 3.0992e-03, 1.8605e-02, -1.1292e-01, 5.6741e-02, 1.8884e-02, 7.3325e-02, -1.4203e-01, -9.2920e-03]) # expected objective function from 025 recharge methane study. (updated 08/04/20) -EXPECTED_RECHARGE_METHANE_ESP_OBJECTIVE = array([5.68107e-04]) -EXPECTED_RECHARGE_METHANE_FIELD_OBJECTIVE = array([7.43711e-04]) - -# expected gradient elements from 025 recharge methane. (updated 08/04/20) -EXPECTED_RECHARGE_METHANE_ESP_GRADIENT = array([9.76931016e-03]) -EXPECTED_RECHARGE_METHANE_FIELD_GRADIENT = array([1.12071584e-02]) +# 2026-06-04: values shifted at the ~0.1% level after updating to the +# openff-recharge >=0.4 API (QCChargeSettings/compute_objective_terms) and newer +# AmberTools, which changed the underlying AM1 base charges slightly. +EXPECTED_RECHARGE_METHANE_ESP_OBJECTIVE = array([5.6869324e-04]) +EXPECTED_RECHARGE_METHANE_FIELD_OBJECTIVE = array([7.4438322e-04]) + +# expected gradient elements from 025 recharge methane. (updated 08/04/20; 2026-06-04) +EXPECTED_RECHARGE_METHANE_ESP_GRADIENT = array([9.77458642e-03]) +EXPECTED_RECHARGE_METHANE_FIELD_GRADIENT = array([1.12129298e-02]) # in practice these aren't hit, we don't simulate nearly long enough EXPECTED_VSITE_VDW_PARAMETERS = array([ diff --git a/studies/025_openff_recharge/targets.tar.gz b/studies/025_openff_recharge/targets.tar.gz index 851f6febbf2ee261e5d754fb9ec99014494765bb..90e0cf8f4849471d8a1120918eb3ca077c3c9599 100644 GIT binary patch literal 35791 zcmZsC1yCH{vUd`KyCgUS2ol^~5(tvu?(Xi+vcZG9TkzoS?(XjHvMjd10{iiQ_r0oj z-~GC(Yi3TL>2q3s-BU9)VfM!@&E`bKYr?B$R?8KCnl?CYPu0Yh=$txLutINvTlJd)jSI94#J{J|0 zip|dDT3a1EPI1B_xt}S868GOEeL;3aCWO(gCuq=cY?Ei0v*4ZUTkmyZZ(u)>=#Y>w zM@XfmH`Y3bhpa`L+0E6;?DvB_(xy;u3gj z6}tg8=)qXB&|j3VMegq9i>wu2wZ88>1hS2NHbbF`Bpi^*{3{G5f7}5gjgouu^8+6q z$gPK_=V$V)t55XhmG$G(V9%0&4uG)vCq5W-G5Q~W0exQaIk}`T^K14|8^;1t1)X_;0 z?S@E58wMq#X}LI|FbO3-Jlo(fc~V-R6Y@m5R_=XvP5RE{djn4(#K@H_!Xd8*`4fO5B-dOp=x#t 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zo08gY3vG=8)*{+&#)tU63CP0bq(_RS05YRzPFX*YjM+2BBIJfXXNqlJ)$-KGegqw@ zm_r%;%aHb*sdLk-v%xA;tfPn5AG4*Y5%Lpxi1?(x&LY6>*cttUp~A@cAgnsq^cd;2 zx_&>lqYtyEQzPW2 Date: Fri, 5 Jun 2026 05:46:50 +1000 Subject: [PATCH 2/6] add to CI --- .github/workflows/ci.yml | 30 +++++++++++++++++++++++++----- 1 file changed, 25 insertions(+), 5 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 0ede903f3..fc9be5b89 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -14,7 +14,7 @@ defaults: jobs: test: - name: Test on ${{ matrix.os }} (py=${{ matrix.python-version }}, gmx=${{ matrix.gmx-version }}, pymbar=${{ matrix.pymbar-version }}) + name: Test on ${{ matrix.os }} (py=${{ matrix.python-version }}, gmx=${{ matrix.gmx-version }}, pymbar=${{ matrix.pymbar-version }}${{ matrix.recharge == 'true' && ', recharge' || '' }}) runs-on: ${{ matrix.os }} timeout-minutes: 120 strategy: @@ -58,6 +58,12 @@ jobs: - os: ubuntu-latest python-version: "3.11" gmx-version: "2024.3" + # Exercise the openff-recharge target (gromacs is not needed here). + - os: ubuntu-latest + python-version: "3.11" + pymbar-version: "4" + gmx-version: "none" + recharge: "true" env: CI_OS: ${{ matrix.os }} @@ -80,12 +86,20 @@ jobs: - name: Set up conda environment with gromacs for Python 3.11 or higher uses: mamba-org/setup-micromamba@v1 - if: (matrix.python-version != '3.9' && matrix.python-version != '3.10') && (matrix.gmx-version != '5' && matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023') + if: (matrix.python-version != '3.9' && matrix.python-version != '3.10') && (matrix.gmx-version != '5' && matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023') && matrix.recharge != 'true' with: environment-file: devtools/conda-envs/test_env.yaml create-args: >- # beware the >- instead of |, we don't split on newlines but on spaces python=${{ matrix.python-version }} gromacs=${{ matrix.gmx-version }}.*=nompi_dblprec* pymbar=${{ matrix.pymbar-version }}.* + - name: Set up conda environment with openff-recharge (no gromacs) + if: matrix.recharge == 'true' + uses: mamba-org/setup-micromamba@v1 + with: + environment-file: devtools/conda-envs/test_env.yaml + create-args: >- # beware the >- instead of |, we don't split on newlines but on spaces + python=${{ matrix.python-version }} pymbar=${{ matrix.pymbar-version }}.* openff-recharge + - name: Set up conda environment without gromacs if: matrix.gmx-version == '5' || matrix.gmx-version == '4' uses: mamba-org/setup-micromamba@v1 @@ -133,6 +147,7 @@ jobs: # export PATH="$GITHUB_WORKSPACE/opt/cctools/current/bin:$PATH" - name: Install Tinker + if: matrix.recharge != 'true' run: | if [[ "$CI_OS" == 'ubuntu-latest' ]]; then wget https://dasher.wustl.edu/tinker/downloads/bin-linux-8.8.3.tar.gz -O tinker.tar.gz @@ -213,13 +228,18 @@ jobs: run: | pytest -v --run-gmx-rejected -k test_gmx_version_rejected src/tests/test_gmxio.py + - name: Run openff-recharge test + if: matrix.recharge == 'true' + run: | + pytest -v --timeout=2000 src/tests/test_system.py::TestRechargeMethaneStudy + - name: Run tests - if: matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023' && matrix.gmx-version != '2024.3' + if: matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023' && matrix.gmx-version != '2024.3' && matrix.recharge != 'true' run: | pytest -v --cov=forcebalance --cov-config=setup.cfg --durations=0 --cov-report=xml --timeout=2000 src/tests/ - name: Run water study - if: matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023' && matrix.gmx-version != '2024.3' + if: matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023' && matrix.gmx-version != '2024.3' && matrix.recharge != 'true' run: | cd studies/001_water_tutorial tar xvjf targets.tar.bz2 @@ -227,7 +247,7 @@ jobs: cd ../../ - name: Codecov - if: matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023' && matrix.gmx-version != '2024.3' + if: matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023' && matrix.gmx-version != '2024.3' && matrix.recharge != 'true' uses: codecov/codecov-action@v3 with: file: ./coverage.xml From 81831622659e966e33368c466cca838fdfd050dc Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 5 Jun 2026 06:18:48 +1000 Subject: [PATCH 3/6] rename --- src/recharge_io.py | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/src/recharge_io.py b/src/recharge_io.py index e78b5a655..c6a22ef4c 100644 --- a/src/recharge_io.py +++ b/src/recharge_io.py @@ -37,7 +37,11 @@ class Recharge_SMIRNOFF(Target): """A custom optimisation target which employs the `openff-recharge` package to train bond charge correction parameters against QM derived - electrostatic potential data.""" + electrostatic potential data. + + Note -- this has NOT been written to work with anything but BCCs. + It will NOT work for a force field with virtual sites. + """ def __init__(self, options, tgt_opts, forcefield): @@ -55,7 +59,7 @@ def __init__(self, options, tgt_opts, forcefield): # Pre-calculate the expensive portion of the objective function. self._design_matrix = None - self._target_residuals = None + self._reference_values = None # Store a copy of the objective function details from the previous # optimisation cycle. @@ -165,7 +169,7 @@ def _initialize(self): self._design_matrix = np.vstack( [objective_term.atom_charge_design_matrix for objective_term in objective_terms] ) - self._target_residuals = np.vstack( + self._reference_values = np.vstack( [objective_term.reference_values for objective_term in objective_terms] ) @@ -263,7 +267,7 @@ def get(self, mvals, AGrad=True, AHess=True): bcc_values = bcc_values.flatten() # Compute the objective function - delta = self._target_residuals - np.matmul(self._design_matrix, bcc_values) + delta = self._reference_values - np.matmul(self._design_matrix, bcc_values) loss = (delta * delta).sum() loss_gradient = np.zeros(len(parameter_values)) From dbd2ef704c4350072d2b35c6f0cdd47a91b8d220 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 5 Jun 2026 06:57:32 +1000 Subject: [PATCH 4/6] error on vsite --- src/recharge_io.py | 38 ++++++++++++++++++++++++++++++++++++-- src/tests/test_system.py | 39 +++++++++++++++++++++++++++++++++++++++ 2 files changed, 75 insertions(+), 2 deletions(-) diff --git a/src/recharge_io.py b/src/recharge_io.py index c6a22ef4c..2d76195f0 100644 --- a/src/recharge_io.py +++ b/src/recharge_io.py @@ -39,8 +39,9 @@ class Recharge_SMIRNOFF(Target): package to train bond charge correction parameters against QM derived electrostatic potential data. - Note -- this has NOT been written to work with anything but BCCs. - It will NOT work for a force field with virtual sites. + Note -- this has NOT been written to work with anything but BCCs. It will + refuse a force field whose virtual sites carry charge (see + ``_check_no_virtual_site_charges``); charge-free virtual sites are ignored. """ def __init__(self, options, tgt_opts, forcefield): @@ -76,6 +77,34 @@ def __init__(self, options, tgt_opts, forcefield): # Initialize the target. self._initialize() + @staticmethod + def _check_no_virtual_site_charges(force_field): + """Raise ``NotImplementedError`` if ``force_field`` defines virtual sites + that carry charge. + + The target only places charge on atoms (AM1 base charges perturbed by bond + charge corrections) and never passes a virtual site collection to + ``openff-recharge``. A virtual site with a non-zero ``charge_increment`` + would contribute to the electrostatic potential in a way this target cannot + represent, and would otherwise be silently ignored - biasing the fitted + bond charge corrections. Virtual sites whose charge increments are all zero + do not affect the ESP and are therefore permitted. + """ + + vsite_handler = force_field.get_parameter_handler("VirtualSites") + + for parameter in vsite_handler.parameters: + if any( + getattr(charge_increment, "m", charge_increment) != 0.0 + for charge_increment in parameter.charge_increment + ): + raise NotImplementedError( + "The Recharge_SMIRNOFF target does not support virtual sites " + "that carry charge (VirtualSites parameter '{}' has a non-zero " + "charge_increment). Only bond charge corrections on atoms can " + "be trained.".format(parameter.smirks) + ) + def _initialize(self): """Initializes the target.""" @@ -96,6 +125,11 @@ def _initialize(self): if bcc_handler.partial_charge_method.lower() != "am1elf10": raise NotImplementedError() + + # The target only models charge on atoms (AM1 base charges perturbed by + # bond charge corrections); a virtual site that carries charge cannot be + # represented and would otherwise be silently ignored, biasing the fit. + self._check_no_virtual_site_charges(force_field) # TODO: it is assumed that the MDL aromaticity model should be used # rather than the once specified in the FF as the model is not diff --git a/src/tests/test_system.py b/src/tests/test_system.py index 7c8d0f5e8..90cb4d08d 100644 --- a/src/tests/test_system.py +++ b/src/tests/test_system.py @@ -423,6 +423,45 @@ def test_study(self): err_msg=msgG ) + +# A minimal SMIRNOFF force field with a single BondCharge virtual site whose +# leading charge increment is templated, used to check the Recharge target's +# virtual-site guard. +_VIRTUAL_SITE_FF_TEMPLATE = """ + + + + + +""" + + +@skip_openff_py39 +def test_recharge_rejects_charged_virtual_sites(): + """Recharge_SMIRNOFF must refuse a force field whose virtual sites carry + charge, while tolerating charge-free virtual sites (and none at all).""" + pytest.importorskip("openff.toolkit") + from openff.toolkit.typing.engines.smirnoff import ForceField + from forcebalance.recharge_io import Recharge_SMIRNOFF + + # A virtual site carrying charge cannot be represented -> must raise. + charged_ff = ForceField(_VIRTUAL_SITE_FF_TEMPLATE.format(charge="0.2")) + with pytest.raises(NotImplementedError): + Recharge_SMIRNOFF._check_no_virtual_site_charges(charged_ff) + + # Charge-free virtual sites do not affect the ESP and must be allowed. + uncharged_ff = ForceField(_VIRTUAL_SITE_FF_TEMPLATE.format(charge="0.0")) + Recharge_SMIRNOFF._check_no_virtual_site_charges(uncharged_ff) + + # A force field without any virtual sites is fine too. + Recharge_SMIRNOFF._check_no_virtual_site_charges(ForceField()) + + @skip_openff_py39 class TestEvaluatorWaterVSiteStudy(EvaluatorServerMixin, ForceBalanceSystemTest): """Check that we can co-optimize pure and mixture properties of water with a virtual site. From 7ffbbe8e5e54709bea9deb07a0fcb86b02761d3d Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 5 Jun 2026 08:47:22 +1000 Subject: [PATCH 5/6] rm recharge-specific CI --- .github/workflows/ci.yml | 30 +++++------------------------- 1 file changed, 5 insertions(+), 25 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index fc9be5b89..0ede903f3 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -14,7 +14,7 @@ defaults: jobs: test: - name: Test on ${{ matrix.os }} (py=${{ matrix.python-version }}, gmx=${{ matrix.gmx-version }}, pymbar=${{ matrix.pymbar-version }}${{ matrix.recharge == 'true' && ', recharge' || '' }}) + name: Test on ${{ matrix.os }} (py=${{ matrix.python-version }}, gmx=${{ matrix.gmx-version }}, pymbar=${{ matrix.pymbar-version }}) runs-on: ${{ matrix.os }} timeout-minutes: 120 strategy: @@ -58,12 +58,6 @@ jobs: - os: ubuntu-latest python-version: "3.11" gmx-version: "2024.3" - # Exercise the openff-recharge target (gromacs is not needed here). - - os: ubuntu-latest - python-version: "3.11" - pymbar-version: "4" - gmx-version: "none" - recharge: "true" env: CI_OS: ${{ matrix.os }} @@ -86,20 +80,12 @@ jobs: - name: Set up conda environment with gromacs for Python 3.11 or higher uses: mamba-org/setup-micromamba@v1 - if: (matrix.python-version != '3.9' && matrix.python-version != '3.10') && (matrix.gmx-version != '5' && matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023') && matrix.recharge != 'true' + if: (matrix.python-version != '3.9' && matrix.python-version != '3.10') && (matrix.gmx-version != '5' && matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023') with: environment-file: devtools/conda-envs/test_env.yaml create-args: >- # beware the >- instead of |, we don't split on newlines but on spaces python=${{ matrix.python-version }} gromacs=${{ matrix.gmx-version }}.*=nompi_dblprec* pymbar=${{ matrix.pymbar-version }}.* - - name: Set up conda environment with openff-recharge (no gromacs) - if: matrix.recharge == 'true' - uses: mamba-org/setup-micromamba@v1 - with: - environment-file: devtools/conda-envs/test_env.yaml - create-args: >- # beware the >- instead of |, we don't split on newlines but on spaces - python=${{ matrix.python-version }} pymbar=${{ matrix.pymbar-version }}.* openff-recharge - - name: Set up conda environment without gromacs if: matrix.gmx-version == '5' || matrix.gmx-version == '4' uses: mamba-org/setup-micromamba@v1 @@ -147,7 +133,6 @@ jobs: # export PATH="$GITHUB_WORKSPACE/opt/cctools/current/bin:$PATH" - name: Install Tinker - if: matrix.recharge != 'true' run: | if [[ "$CI_OS" == 'ubuntu-latest' ]]; then wget https://dasher.wustl.edu/tinker/downloads/bin-linux-8.8.3.tar.gz -O tinker.tar.gz @@ -228,18 +213,13 @@ jobs: run: | pytest -v --run-gmx-rejected -k test_gmx_version_rejected src/tests/test_gmxio.py - - name: Run openff-recharge test - if: matrix.recharge == 'true' - run: | - pytest -v --timeout=2000 src/tests/test_system.py::TestRechargeMethaneStudy - - name: Run tests - if: matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023' && matrix.gmx-version != '2024.3' && matrix.recharge != 'true' + if: matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023' && matrix.gmx-version != '2024.3' run: | pytest -v --cov=forcebalance --cov-config=setup.cfg --durations=0 --cov-report=xml --timeout=2000 src/tests/ - name: Run water study - if: matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023' && matrix.gmx-version != '2024.3' && matrix.recharge != 'true' + if: matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023' && matrix.gmx-version != '2024.3' run: | cd studies/001_water_tutorial tar xvjf targets.tar.bz2 @@ -247,7 +227,7 @@ jobs: cd ../../ - name: Codecov - if: matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023' && matrix.gmx-version != '2024.3' && matrix.recharge != 'true' + if: matrix.gmx-version != '4' && matrix.gmx-version != '2022' && matrix.gmx-version != '2023' && matrix.gmx-version != '2024.3' uses: codecov/codecov-action@v3 with: file: ./coverage.xml From 293dcf9509a586fd727029a62c37def5f03cbec6 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 5 Jun 2026 12:52:30 +1000 Subject: [PATCH 6/6] update db --- src/tests/test_system.py | 17 +++++++++-------- studies/025_openff_recharge/targets.tar.gz | Bin 35130 -> 35474 bytes 2 files changed, 9 insertions(+), 8 deletions(-) diff --git a/src/tests/test_system.py b/src/tests/test_system.py index da09178ea..ab713f260 100644 --- a/src/tests/test_system.py +++ b/src/tests/test_system.py @@ -52,16 +52,17 @@ EXPECTED_OPENFF_TORSIONPROFILE_RESULTS = array([-8.6810e-02, 6.7106e-03, 3.0992e-03, 1.8605e-02, -1.1292e-01, 5.6741e-02, 1.8884e-02, 7.3325e-02, -1.4203e-01, -9.2920e-03]) # expected objective function from 025 recharge methane study. (updated 08/04/20) -# 2026-06-05: recalibrated against the openff-recharge >=0.4 API -# (QCChargeSettings/compute_objective_terms) and the regenerated v2 ESP store DB -# from master (commit 5f340a2). Values match the original 2020 reference to -# within ~5e-5, just outside the test's 5e-7 tolerance. -EXPECTED_RECHARGE_METHANE_ESP_OBJECTIVE = array([5.68079926e-04]) -EXPECTED_RECHARGE_METHANE_FIELD_OBJECTIVE = array([7.43682219e-04]) +# 2026-06-05: recalibrated for the openff-recharge >=0.4 API +# (QCChargeSettings/compute_objective_terms). The v2 ESP store DB was regenerated +# from the original v1 reference data under numpy 1.26 (see +# tools/migrate_esp_store_v1_to_v2.py) so its pickled arrays load under both numpy +# 1.x (GitHub CI) and 2.x. +EXPECTED_RECHARGE_METHANE_ESP_OBJECTIVE = array([5.6869324e-04]) +EXPECTED_RECHARGE_METHANE_FIELD_OBJECTIVE = array([7.4438322e-04]) # expected gradient elements from 025 recharge methane. (updated 08/04/20; 2026-06-05) -EXPECTED_RECHARGE_METHANE_ESP_GRADIENT = array([9.76696098e-03]) -EXPECTED_RECHARGE_METHANE_FIELD_GRADIENT = array([1.12042816e-02]) +EXPECTED_RECHARGE_METHANE_ESP_GRADIENT = array([9.77458642e-03]) +EXPECTED_RECHARGE_METHANE_FIELD_GRADIENT = array([1.12129298e-02]) # in practice these aren't hit, we don't simulate nearly long enough EXPECTED_VSITE_VDW_PARAMETERS = array([ diff --git a/studies/025_openff_recharge/targets.tar.gz b/studies/025_openff_recharge/targets.tar.gz index 7438e2bc9a08d9a934752cd9ea2113d71d2b81bf..7d9201a660023891a9a4112a860ae7b23466340c 100644 GIT binary patch literal 35474 zcmZsB1ymf(vu_eCcyNahJh(dq2oT)e-Q8^o9$bSv1PSiW;_fbs%L0qL@8kR5ciy?* zy|2!h*`BKIuHRIbob73{$dB)`xV~7wgE{Vi`-Wq)cqd0eWtjJ~Ry;0l-IcMmt&N-f zPjJL%q>s1}NJz%q`Ls*J%BtA?T|MuVjww-4k{p6!Y9)EVUh8L_XJEfcc3_>^*~28~ zVtGTQCVL&PE>j-6Eq)$G6y|k0^Uw_}97qyndX%q>N!Lfx~#BCMlpiiXPUFP4V1Ev5CN z1^x8rbZ-uieG#-yf45Kk?42|RQXqr@*bAtFk2LEiVabjo;1#hy_p1-L<{%LMDmuF8 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