deepmodeling/dpti

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A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

Stars: 42
Forks: 27
Open beginner issues: 0
Indexed issues: 37

Dominant language: Python
License: LGPL-3.0
Last GitHub push: Jul 29, 2026
Latest indexed: Sep 15, 2026
Contributing guide: No contributing guide
Code of conduct: No code of conduct
Beginner labels: No beginner labels indexed
PR merge metrics: No merged PRs in 30d

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37 open issues indexed

Consider add instruction for switch executor to LocalExecutor when using postgresql Open

deepmodeling/dpti#18 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Multiple modules required by apache-airflow is missing when installed with `python setup.py install` Open

deepmodeling/dpti#19 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
need more specific description of feilds Open

deepmodeling/dpti#21 · 8 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Unexpected behavior | TI condition overwritten when submitting several different TI paths in the same working directory Open

deepmodeling/dpti#22 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
demands for TI with temperature/pressure-dependent constrains Open

deepmodeling/dpti#23 · 2 comments · 0 reactions · 1 assignee · Indexed Sep 15, 2026
Support different backends for DeePMD-kit Open

deepmodeling/dpti#46 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Solving the Gibbs free energy of liquid water through thermodynamic integration Open

deepmodeling/dpti#54 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
Reproducing the free energy of ice VII in the paper "The Phase Diagram of a Deep Potential Water Model" Open

deepmodeling/dpti#78 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
GDI error Open

deepmodeling/dpti#84 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] HTI modules fail to import because dpti.hti imports re.T Open

deepmodeling/dpti#121 · 2 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] hti_liq default Helmholtz compute always falls through to an error Open

deepmodeling/dpti#122 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] hti_ice Helmholtz compute writes undefined result variables Open

deepmodeling/dpti#123 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] NVT TI task generation references an unset pressure Open

deepmodeling/dpti#124 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] TI result JSON stores only one total error value Open

deepmodeling/dpti#125 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Water HTI MBAR bond_angle_off uses the wrong branch Open

deepmodeling/dpti#126 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] water.add_bonds fails assigning molecule IDs to hydrogens Open

deepmodeling/dpti#127 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] HTI range integration ignores the requested scheme Open

deepmodeling/dpti#128 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Short Simpson HTI ranges swap statistical and integration errors Open

deepmodeling/dpti#129 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] list-valued spring_k crashes einstein.free_energy Open

deepmodeling/dpti#130 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] einstein CLI passes the wrong type to free_energy Open

deepmodeling/dpti#131 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] relax cannot be imported as a package module Open

deepmodeling/dpti#132 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Remote job submission crashes when resources are omitted Open

deepmodeling/dpti#133 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Unknown remote scheduler statuses raise AttributeError Open

deepmodeling/dpti#134 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Legacy SlurmJob module is not importable Open

deepmodeling/dpti#135 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] GDI loop DAG crashes on missing Machine and Resources imports Open

deepmodeling/dpti#136 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] GDI sub-DAG polling treats queued runs as failures Open

deepmodeling/dpti#137 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] AiiDA workflow script starts work at import time Open

deepmodeling/dpti#138 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Conda package omits runtime dependencies while installing with --no-deps Open

deepmodeling/dpti#139 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Legacy setup_requires path can break package metadata builds Open

deepmodeling/dpti#140 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] LAMMPS dump box parser crashes on orthogonal boxes Open

deepmodeling/dpti#141 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] POSCAR utilities drop standard unlabeled coordinate lines Open

deepmodeling/dpti#142 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] block_avg crashes when no full block remains Open

deepmodeling/dpti#143 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] README workflow schema and DAG names do not match the code Open

deepmodeling/dpti#144 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] HTI systematic-error tests compare a value to itself Open

deepmodeling/dpti#145 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] check_oh_consist cannot run from the repository root Open

deepmodeling/dpti#146 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] GDI example command and fixture paths are stale Open

deepmodeling/dpti#147 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 15, 2026
[Code scan] Airflow example contains stale local paths and DAG assumptions Open

deepmodeling/dpti#148 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 15, 2026

deepmodeling/dpti

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