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 issues indexed so far

[Code scan] Airflow example contains stale local paths and DAG assumptions Open

Difficulty 2/5 1-3 hours Newbie friendliness 68/100

deepmodeling/dpti#148 · Opened Jun 30, 2026
[Code scan] GDI example command and fixture paths are stale Open

Difficulty 2/5 1-3 hours Newbie friendliness 84/100

deepmodeling/dpti#147 · 1 comment · Opened Jun 30, 2026
[Code scan] check_oh_consist cannot run from the repository root Open

Difficulty 3/5 1-2 days Newbie friendliness 72/100

deepmodeling/dpti#146 · Opened Jun 30, 2026
[Code scan] HTI systematic-error tests compare a value to itself Open

Difficulty 1/5 Under an hour Newbie friendliness 88/100

deepmodeling/dpti#145 · Opened Jun 30, 2026
[Code scan] README workflow schema and DAG names do not match the code Open

Difficulty 2/5 1-3 hours Newbie friendliness 76/100

deepmodeling/dpti#144 · 1 comment · Opened Jun 30, 2026
[Code scan] block_avg crashes when no full block remains Open

Difficulty 2/5 1-3 hours Newbie friendliness 72/100

deepmodeling/dpti#143 · Opened Jun 30, 2026
[Code scan] POSCAR utilities drop standard unlabeled coordinate lines Open

Difficulty 3/5 1-2 days Newbie friendliness 58/100

deepmodeling/dpti#142 · Opened Jun 30, 2026
[Code scan] LAMMPS dump box parser crashes on orthogonal boxes Open

Difficulty 2/5 1-3 hours Newbie friendliness 78/100

deepmodeling/dpti#141 · Opened Jun 30, 2026
[Code scan] Legacy setup_requires path can break package metadata builds Open

Difficulty 3/5 1-2 days Newbie friendliness 68/100

deepmodeling/dpti#140 · 1 comment · Opened Jun 30, 2026
[Code scan] Conda package omits runtime dependencies while installing with --no-deps Open

Difficulty 2/5 1-3 hours Newbie friendliness 76/100

deepmodeling/dpti#139 · Opened Jun 30, 2026
[Code scan] AiiDA workflow script starts work at import time Open

Difficulty 2/5 1-3 hours Newbie friendliness 74/100

deepmodeling/dpti#138 · Opened Jun 30, 2026
[Code scan] GDI sub-DAG polling treats queued runs as failures Open

Difficulty 2/5 1-3 hours Newbie friendliness 76/100

deepmodeling/dpti#137 · Opened Jun 30, 2026
[Code scan] GDI loop DAG crashes on missing Machine and Resources imports Open

Difficulty 2/5 1-3 hours Newbie friendliness 88/100

deepmodeling/dpti#136 · 1 comment · Opened Jun 30, 2026
[Code scan] Legacy SlurmJob module is not importable Open

Difficulty 3/5 1-2 days Newbie friendliness 52/100

deepmodeling/dpti#135 · 1 comment · Opened Jun 30, 2026
[Code scan] Unknown remote scheduler statuses raise AttributeError Open

Difficulty 2/5 1-3 hours Newbie friendliness 78/100

deepmodeling/dpti#134 · Opened Jun 30, 2026
[Code scan] Remote job submission crashes when resources are omitted Open

Difficulty 2/5 1-3 hours Newbie friendliness 74/100

deepmodeling/dpti#133 · Opened Jun 30, 2026
[Code scan] relax cannot be imported as a package module Open

Difficulty 1/5 Under an hour Newbie friendliness 82/100

deepmodeling/dpti#132 · Opened Jun 30, 2026
[Code scan] einstein CLI passes the wrong type to free_energy Open

Difficulty 2/5 1-3 hours Newbie friendliness 72/100

deepmodeling/dpti#131 · Opened Jun 30, 2026
[Code scan] list-valued spring_k crashes einstein.free_energy Open

Difficulty 2/5 1-3 hours Newbie friendliness 74/100

deepmodeling/dpti#130 · Opened Jun 30, 2026
[Code scan] Short Simpson HTI ranges swap statistical and integration errors Open

Difficulty 2/5 1-3 hours Newbie friendliness 84/100

deepmodeling/dpti#129 · Opened Jun 30, 2026
[Code scan] HTI range integration ignores the requested scheme Open

Difficulty 2/5 1-3 hours Newbie friendliness 78/100

deepmodeling/dpti#128 · Opened Jun 30, 2026
[Code scan] water.add_bonds fails assigning molecule IDs to hydrogens Open

Difficulty 2/5 1-3 hours Newbie friendliness 88/100

deepmodeling/dpti#127 · 1 comment · Opened Jun 30, 2026
[Code scan] Water HTI MBAR bond_angle_off uses the wrong branch Open

Difficulty 2/5 1-3 hours Newbie friendliness 84/100

deepmodeling/dpti#126 · Opened Jun 30, 2026
[Code scan] TI result JSON stores only one total error value Open

Difficulty 2/5 1-3 hours Newbie friendliness 82/100

deepmodeling/dpti#125 · 1 comment · Opened Jun 30, 2026
[Code scan] NVT TI task generation references an unset pressure Open

Difficulty 2/5 1-3 hours Newbie friendliness 74/100

deepmodeling/dpti#124 · Opened Jun 30, 2026
[Code scan] hti_ice Helmholtz compute writes undefined result variables Open

Difficulty 3/5 1-2 days Newbie friendliness 72/100

deepmodeling/dpti#123 · 1 comment · Opened Jun 30, 2026
[Code scan] hti_liq default Helmholtz compute always falls through to an error Open

Difficulty 2/5 1-3 hours Newbie friendliness 88/100

deepmodeling/dpti#122 · 1 comment · Opened Jun 30, 2026
[Code scan] HTI modules fail to import because dpti.hti imports re.T Open

Difficulty 1/5 Under an hour Newbie friendliness 91/100

deepmodeling/dpti#121 · 2 comments · Opened Jun 30, 2026
GDI error Open

Difficulty 3/5 1-2 days Newbie friendliness 25/100

deepmodeling/dpti#84 · Opened Dec 23, 2024
Reproducing the free energy of ice VII in the paper "The Phase Diagram of a Deep Potential Water Model" Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

deepmodeling/dpti#78 · Opened Sep 14, 2024
Solving the Gibbs free energy of liquid water through thermodynamic integration Open

Difficulty 4/5 3-5 days Newbie friendliness 25/100

deepmodeling/dpti#54 · Opened Feb 29, 2024
Support different backends for DeePMD-kit Open

Difficulty 5/5 Over a week Newbie friendliness 20/100

deepmodeling/dpti#46 · Opened Jan 27, 2024
demands for TI with temperature/pressure-dependent constrains Open

deepmodeling/dpti#23 · 2 comments · 1 assignee · Opened May 17, 2022
Unexpected behavior | TI condition overwritten when submitting several different TI paths in the same working directory Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

deepmodeling/dpti#22 · Opened Apr 28, 2022
need more specific description of feilds Open

Difficulty 4/5 3-5 days Newbie friendliness 30/100

deepmodeling/dpti#21 · 8 comments · Opened Feb 24, 2022
Multiple modules required by apache-airflow is missing when installed with `python setup.py install` Open

Difficulty 4/5 3-5 days Newbie friendliness 25/100

deepmodeling/dpti#19 · Opened Jan 5, 2022
Consider add instruction for switch executor to LocalExecutor when using postgresql Open

Difficulty 2/5 1-3 hours Newbie friendliness 35/100

deepmodeling/dpti#18 · Opened Jan 3, 2022

deepmodeling/dpti

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