deepmodeling/dpti issues and pull requests

#86 - Add an example for mti with p path

Pull Request - State: closed - Opened by Yi-FanLi about 1 month ago - 2 comments

#85 - Add an example for mti

Pull Request - State: closed - Opened by Yi-FanLi about 1 month ago - 2 comments

#84 - GDI error

Issue - State: open - Opened by chtchelkatchev about 2 months ago

#83 - Bump codecov/codecov-action from 4 to 5

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago - 1 comment
Labels: dependencies

#82 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: open - Opened by pre-commit-ci[bot] 3 months ago - 1 comment

#81 - pass element_num to sparam in hti_liq

Pull Request - State: closed - Opened by Yi-FanLi 3 months ago - 2 comments

#80 - Wrong HTI for two atom system

Issue - State: closed - Opened by chtchelkatchev 3 months ago - 2 comments

#79 - docs: replace sphinx-rtd-theme with sphinx-book-theme

Pull Request - State: closed - Opened by njzjz-bot 4 months ago - 2 comments

#78 - Reproducing the free energy of ice VII in the paper "The Phase Diagram of a Deep Potential Water Model"

Issue - State: open - Opened by 21al07se09t 5 months ago

#77 - ti: read the pressure at the starting point on a p path

Pull Request - State: closed - Opened by Yi-FanLi 6 months ago - 2 comments

#76 - Improve the help message for the one-step switch HTI case of parser_run in hti.py

Pull Request - State: closed - Opened by Yi-FanLi 6 months ago - 2 comments

#75 - Ti change e0 default value to None

Pull Request - State: closed - Opened by GEODONG 6 months ago - 2 comments

#74 - use P as control variable in Gibbs free energy for hti

Pull Request - State: closed - Opened by Yi-FanLi 6 months ago - 2 comments

#73 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 6 months ago - 2 comments

#72 - Improve error message when switching is not correctly set

Pull Request - State: closed - Opened by Yi-FanLi 6 months ago - 2 comments

#71 - temporarily enable and disable --unsafe-fixes

Pull Request - State: closed - Opened by Yi-FanLi 6 months ago - 1 comment

#70 - Support custom variables for the LAMMPS input files

Pull Request - State: closed - Opened by Yi-FanLi 6 months ago - 2 comments

#69 - style: enable AIR rules

Pull Request - State: closed - Opened by njzjz 7 months ago - 2 comments

#68 - correct error estimation: divide natoms in stead of np.sqrt(natoms)

Pull Request - State: closed - Opened by Yi-FanLi 7 months ago - 2 comments

#67 - docs: pin sphinx-argparse to < 0.5.0

Pull Request - State: closed - Opened by njzjz-bot 7 months ago - 2 comments

#66 - fix: remove ref-names from .git_archival.txt

Pull Request - State: closed - Opened by njzjz-bot 7 months ago - 4 comments

#65 - feat(build): Add Git archives version files

Pull Request - State: closed - Opened by njzjz-bot 10 months ago - 1 comment

#64 - change TI MD final written frame file to final.lmp

Pull Request - State: closed - Opened by Liu-RX 10 months ago - 1 comment

#63 - CI: Mirror the repository to Gitee

Pull Request - State: closed - Opened by njzjz-bot 10 months ago - 1 comment

#62 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 10 months ago - 1 comment

#61 - Support custom command for the run_task functions

Pull Request - State: closed - Opened by Yi-FanLi 10 months ago - 1 comment

#60 - support template forcefiled for mti

Pull Request - State: closed - Opened by Yi-FanLi 10 months ago - 1 comment

#59 - Bump codecov/codecov-action from 3 to 4

Pull Request - State: closed - Opened by dependabot[bot] 11 months ago - 1 comment
Labels: dependencies

#58 - Bump actions/checkout from 2 to 4

Pull Request - State: closed - Opened by dependabot[bot] 11 months ago - 1 comment
Labels: dependencies

#57 - Bump actions/setup-python from 2 to 5

Pull Request - State: closed - Opened by dependabot[bot] 11 months ago - 1 comment
Labels: dependencies

#56 - CI: Setup Dependabot for GitHub Actions

Pull Request - State: closed - Opened by njzjz-bot 11 months ago - 1 comment

#55 - CI: Bump codecov/codecov-action from v3 to v4

Pull Request - State: closed - Opened by njzjz-bot 11 months ago - 1 comment

#54 - Solving the Gibbs free energy of liquid water through thermodynamic integration

Issue - State: open - Opened by kylekk01 12 months ago

#53 - fix gdi calculation y ndarray

Pull Request - State: closed - Opened by felix5572 12 months ago - 1 comment

#52 - update README.md add more instructions, software usage and commands about dpti

Pull Request - State: closed - Opened by felix5572 12 months ago - 1 comment

#51 - Add examples for Sn high pressure and each calculation module

Pull Request - State: closed - Opened by felix5572 12 months ago - 1 comment

#50 - update docker support; add docs and command instructions

Pull Request - State: closed - Opened by felix5572 12 months ago - 1 comment

#49 - update docker image and relating docs

Pull Request - State: closed - Opened by felix5572 12 months ago

#48 - Add mti (Mass Thermodynamic Integration)

Pull Request - State: closed - Opened by Yi-FanLi about 1 year ago - 2 comments

#47 - Devel, add docker instruction

Pull Request - State: closed - Opened by felix5572 about 1 year ago - 3 comments

#46 - Support different backends for DeePMD-kit

Issue - State: open - Opened by njzjz about 1 year ago