dpti

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[pre-commit.ci] pre-commit autoupdate

1

updates: - [github.com/pre-commit/pre-commit-hooks: v4.5.0 → v4.6.0](https://github.com/pre-commit/pre-commit-hooks/compare/v4.5.0...v4.6.0) - [github.com/astral-sh/ruff-pre-commit: v0.1.8 → v0.4.4](https://github.com/astral-sh/ruff-pre-commit/compare/v0.1.8...v0.4.4)

pre-commit-ci[bot]

Bump actions/checkout from 2 to 4

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Bumps [actions/checkout](https://github.com/actions/checkout) from 2 to 4. Release notes Sourced from actions/checkout's releases. v4.0.0 What's Changed Update default runtime to node20 by @​takost in actions/checkout#1436 Support fetching without the --progress option...

dependabot[bot]

Bump actions/setup-python from 2 to 5

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Bumps [actions/setup-python](https://github.com/actions/setup-python) from 2 to 5. Release notes Sourced from actions/setup-python's releases. v5.0.0 What's Changed In scope of this release, we update node version runtime from node16 to node20 (actions/setup-python#772)....

dependabot[bot]

Dear Developers, Here are two questions on Gibbs free energy of liquid water based on the paper (Phase Diagram of a Deep Potential Water Model). Firstly, I noticed that a...

kylekk01

xref: https://github.com/deepmodeling/dpgen/issues/1462

njzjz

demands for TI with temperature/pressure-dependent constrains

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Dear developers, Here comes a demand to conduct TI with temperature/pressure-dependent constrains. The scenario is to obtain the temperature-dependent Free energy difference as [ΔG = G2-(G0+G1)] vs T， where sys2...

Vibsteamer

Current behavior: 1) json files controlling MD inputs is requested to have default names, and only one working json is permitted for each step of the workflow 2) dpti would...

Vibsteamer

need more specific description of feilds

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i begin to use dpti and it seems to work but questions below confuse me: 1)There is no _FreeEnergyLiquid.json_, can not open. And i don't find it in dpti pakages....

changxiaoju

After installation with `python setup.py install`, performed in the git cloned latest master branch, the command `airflow -h` raises the following error ```python import httpx File "/opt/anaconda3/lib/python3.8/site-packages/httpx-0.19.0-py3.8.egg/httpx/__init__.py", line 2, in...

tuoping

Airflow use SequentialExecutor by default. However SequentialExecutor does not support postgresql, so it could be better to mentioned this when user decide to use postgresql instead of sqlite. https://airflow.apache.org/docs/apache-airflow/stable/executor/sequential.html

KZHIWEI