openkim/kliff issues and pull requests

#196 - Bump actions/setup-python from 5.2.0 to 5.3.0

Pull Request - State: open - Opened by dependabot[bot] 22 days ago
Labels: dependencies, github_actions

#195 - Bump mamba-org/setup-micromamba from 1.9.0 to 2.0.0

Pull Request - State: open - Opened by dependabot[bot] 22 days ago
Labels: dependencies, github_actions

#194 - Auto-update pre-commit hooks

Pull Request - State: open - Opened by github-actions[bot] about 1 month ago
Labels: dependencies

#193 - Add ptemcee from yonatank93's repo as dependency

Pull Request - State: closed - Opened by mjwen about 2 months ago - 1 comment

#192 - Refactor UQ tests

Pull Request - State: closed - Opened by yonatank93 about 2 months ago - 4 comments

#191 - Bump peter-evans/create-pull-request from 6 to 7

Pull Request - State: closed - Opened by dependabot[bot] about 2 months ago
Labels: dependencies, github_actions

#190 - Bump actions/setup-python from 5.1.0 to 5.2.0

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

#189 - Auto-update pre-commit hooks

Pull Request - State: closed - Opened by github-actions[bot] 3 months ago
Labels: dependencies

#188 - Bump actions/setup-python from 5.1.0 to 5.1.1

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 1 comment
Labels: dependencies, github_actions

#187 - Examples in KLIFF documentation seem to be broken

Issue - State: open - Opened by yonatank93 4 months ago

#186 - Moved older descriptor, calculator, loss to legacy + tests fixed

Pull Request - State: closed - Opened by ipcamit 5 months ago

#185 - Kliff DNN torch trainer

Pull Request - State: closed - Opened by ipcamit 5 months ago - 1 comment
Labels: enhancement, feature

#184 - Auto-update pre-commit hooks

Pull Request - State: closed - Opened by github-actions[bot] 5 months ago
Labels: dependencies

#183 - KIM Trainer and tests

Pull Request - State: closed - Opened by ipcamit 5 months ago - 1 comment
Labels: feature

#182 - Kliff master v1 lightning

Pull Request - State: closed - Opened by ipcamit 5 months ago - 2 comments

#180 - Bump mamba-org/setup-micromamba from 1.8.1 to 1.9.0

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago
Labels: dependencies, github_actions

#177 - Extracting and Converting from OUTCAR File to XYZ File

Issue - State: open - Opened by LiMahappy 7 months ago - 6 comments

#176 - Alternative Error Functions for Loss Calculation

Issue - State: open - Opened by kbushick 8 months ago - 1 comment

#175 - Bump actions/setup-python from 5.0.0 to 5.1.0

Pull Request - State: closed - Opened by dependabot[bot] 8 months ago
Labels: dependencies, github_actions

#174 - ColabFit Changes

Pull Request - State: closed - Opened by EFuem 8 months ago - 3 comments
Labels: enhancement

#173 - Auto-update pre-commit hooks

Pull Request - State: closed - Opened by github-actions[bot] 8 months ago
Labels: dependencies

#172 - Design Review 1: KLIFF Trainer framework

Pull Request - State: closed - Opened by ipcamit 9 months ago - 9 comments

#164 - Added tests for newer modules

Pull Request - State: open - Opened by ipcamit 9 months ago

#163 - Auto-update pre-commit hooks

Pull Request - State: closed - Opened by github-actions[bot] 9 months ago
Labels: dependencies

#162 - Colabfit enhancments by Eric

Pull Request - State: closed - Opened by ipcamit 10 months ago - 2 comments
Labels: fix

#161 - Order of arguments path and ase_atoms_list was switched in Dataset

Pull Request - State: closed - Opened by marcoscaa 10 months ago - 1 comment
Labels: fix

#160 - Bump peter-evans/create-pull-request from 5 to 6

Pull Request - State: closed - Opened by dependabot[bot] 10 months ago
Labels: dependencies, github_actions

#159 - Bump mamba-org/setup-micromamba from 1.7.3 to 1.8.0

Pull Request - State: closed - Opened by dependabot[bot] 10 months ago
Labels: dependencies, github_actions

#158 - Auto-update pre-commit hooks

Pull Request - State: closed - Opened by github-actions[bot] 10 months ago
Labels: dependencies

#157 - Format using black 24.1.0

Pull Request - State: closed - Opened by mjwen 10 months ago
Labels: enhancement

#156 - Fix tests due to function name changes

Pull Request - State: closed - Opened by mjwen 10 months ago - 2 comments
Labels: fix

#155 - Fix tests due to fn name changes

Pull Request - State: closed - Opened by mjwen 10 months ago

#154 - Auto-update pre-commit hooks

Pull Request - State: closed - Opened by github-actions[bot] 10 months ago
Labels: dependencies

#153 - Added complete transform module for graph generation and

Pull Request - State: closed - Opened by ipcamit 11 months ago - 9 comments
Labels: enhancement, feature

#152 - Bump actions/setup-python from 4.7.1 to 5.0.0

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

#151 - Auto-update pre-commit hooks

Pull Request - State: closed - Opened by github-actions[bot] 11 months ago
Labels: dependencies

#150 - Fix readthedoc docs build

Pull Request - State: closed - Opened by mjwen 11 months ago

#149 - Simplify installation docs

Pull Request - State: closed - Opened by mjwen 11 months ago
Labels: documentation

#148 - Update installation docs for dependencies

Pull Request - State: closed - Opened by mjwen 11 months ago
Labels: documentation

#147 - Update conda installation guide

Pull Request - State: closed - Opened by mjwen 11 months ago

#146 - Deprecate travis build

Pull Request - State: closed - Opened by mjwen 11 months ago
Labels: enhancement

#145 - Fix GH test with ptemcee

Pull Request - State: closed - Opened by mjwen 11 months ago

#144 - Fix installing ptemcee

Pull Request - State: closed - Opened by mjwen 11 months ago
Labels: fix

#143 - Update GH actions to use latest conda-forge kim-api and test on macOS

Pull Request - State: closed - Opened by mjwen 11 months ago
Labels: enhancement

#142 - Auto-update pre-commit hooks

Pull Request - State: closed - Opened by github-actions[bot] 12 months ago
Labels: dependencies

#141 - Fix bug when we try to set NN parameter with different dtype

Pull Request - State: closed - Opened by yonatank93 12 months ago - 6 comments

#140 - Fundamental changes to KIM models, transforms, and parameter classes

Pull Request - State: closed - Opened by ipcamit 12 months ago - 15 comments
Labels: enhancement, feature

#139 - Data type mismatch when trying to update parameters in the NN model

Issue - State: closed - Opened by yonatank93 12 months ago - 7 comments

#138 - Add Py3.10

Pull Request - State: closed - Opened by mjwen about 1 year ago

#137 - Update the ptemcee dependency

Pull Request - State: closed - Opened by yonatank93 about 1 year ago - 6 comments
Labels: enhancement

#136 - GitHub cache

Pull Request - State: closed - Opened by mjwen about 1 year ago

#135 - Dataset object for v1

Pull Request - State: closed - Opened by ipcamit about 1 year ago - 1 comment
Labels: feature

#134 - Bump actions/setup-python from 4.7.0 to 4.7.1

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago
Labels: dependencies, github_actions

#133 - Bump actions/checkout from 3 to 4

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago
Labels: dependencies, github_actions

#132 - First changes for `Parameter` class

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

#131 - Auto-update pre-commit hooks

Pull Request - State: closed - Opened by github-actions[bot] about 1 year ago
Labels: dependencies

#130 - Auto-update pre-commit hooks

Pull Request - State: closed - Opened by github-actions[bot] about 1 year ago
Labels: dependencies

#129 - Recreate docs building codes

Pull Request - State: closed - Opened by mjwen over 1 year ago
Labels: documentation

#128 - Bump actions/setup-python from 4.6.1 to 4.7.0

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago
Labels: dependencies, github_actions

#127 - Update "ptemcee" and "emcee"

Issue - State: closed - Opened by mjwen over 1 year ago - 5 comments

#126 - Refactor UQ tests

Issue - State: open - Opened by mjwen over 1 year ago - 6 comments

#125 - Refactor test

Pull Request - State: closed - Opened by mjwen over 1 year ago
Labels: enhancement

#124 - Auto-update pre-commit hooks

Pull Request - State: closed - Opened by github-actions[bot] over 1 year ago
Labels: dependencies

#123 - Auto-update pre-commit hooks

Pull Request - State: closed - Opened by github-actions[bot] over 1 year ago
Labels: dependencies

#122 - Bump actions/setup-python from 4.5.0 to 4.6.1

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago
Labels: dependencies, github_actions

#121 - Bump peter-evans/create-pull-request from 4 to 5

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago
Labels: dependencies, github_actions

#120 - Bump actions/setup-python from 4.5.0 to 4.6.0

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies, github_actions

#119 - Updated functionality to load from ColabFit

Pull Request - State: closed - Opened by EFuem over 1 year ago - 4 comments

#118 - KLIFF ML Merge ahead of MACH

Pull Request - State: closed - Opened by ipcamit over 1 year ago - 1 comment

#117 - Update CI to fix cmake version

Pull Request - State: closed - Opened by mjwen over 1 year ago

#116 - `VisibleDeprecationWarning` in weight class

Issue - State: open - Opened by ipcamit over 1 year ago - 4 comments

#115 - Auto-update pre-commit hooks

Pull Request - State: closed - Opened by github-actions[bot] over 1 year ago
Labels: dependencies

#114 - outdated ptemcee fail tests

Issue - State: open - Opened by mjwen over 1 year ago - 1 comment

#113 - Trained LJ potential cannot reproduce DFT pressure

Issue - State: open - Opened by lnnbig over 1 year ago - 1 comment

#112 - Add multiple species support of LJ

Pull Request - State: closed - Opened by mjwen over 1 year ago

#111 - Two elemental species in Lennard-Jones potential

Issue - State: closed - Opened by lnnbig over 1 year ago - 1 comment

#110 - Bump pybind11 from 2.10.3 to 2.10.4

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies, python

#109 - how to set the cutoff parameter in the Lennard-Jones potential

Issue - State: closed - Opened by lnnbig over 1 year ago - 2 comments

#108 - Remove requirements.txt, add info in setup.py

Pull Request - State: closed - Opened by mjwen over 1 year ago

#107 - WIP: Implement bootstrap

Pull Request - State: closed - Opened by yonatank93 over 1 year ago - 19 comments

#106 - Bump scipy from 1.10.0 to 1.10.1

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies, python

#105 - Auto-update pre-commit hooks

Pull Request - State: closed - Opened by github-actions[bot] almost 2 years ago
Labels: dependencies