tongzhugroup/mddatasetbuilder issues and pull requests

#86 - Weekly Digest (15 September, 2019 - 22 September, 2019)

Issue - State: closed - Opened by weekly-digest[bot] about 5 years ago - 1 comment
Labels: weekly-digest

#85 - Weekly Digest (8 September, 2019 - 15 September, 2019)

Issue - State: closed - Opened by weekly-digest[bot] about 5 years ago - 1 comment
Labels: weekly-digest

#84 - Restyle chore: coverage for cython

Pull Request - State: closed - Opened by restyled-io[bot] about 5 years ago - 2 comments
Labels: PR: unreviewed, size/L

#83 - chore: coverage for cython

Pull Request - State: closed - Opened by njzjz about 5 years ago - 1 comment
Labels: PR: unreviewed, size/XS

#82 - Restyle fix: set bond order of am

Pull Request - State: closed - Opened by restyled-io[bot] about 5 years ago
Labels: PR: unreviewed, size/M

#81 - fix: set bond order of am

Pull Request - State: closed - Opened by njzjz about 5 years ago - 6 comments
Labels: size/XS, PR: merged, squash when passing

#80 - chore: use conda in Action container

Pull Request - State: closed - Opened by njzjz about 5 years ago - 2 comments
Labels: size/XS, PR: merged, squash when passing

#79 - Weekly Digest (1 September, 2019 - 8 September, 2019)

Issue - State: closed - Opened by weekly-digest[bot] about 5 years ago - 1 comment
Labels: weekly-digest

#78 - Weekly Digest (25 August, 2019 - 1 September, 2019)

Issue - State: closed - Opened by weekly-digest[bot] about 5 years ago - 1 comment
Labels: weekly-digest

#77 - Weekly Digest (18 August, 2019 - 25 August, 2019)

Issue - State: closed - Opened by weekly-digest[bot] about 5 years ago - 1 comment
Labels: weekly-digest

#76 - Weekly Digest (11 August, 2019 - 18 August, 2019)

Issue - State: closed - Opened by weekly-digest[bot] over 5 years ago - 1 comment
Labels: weekly-digest

#75 - chore: converted main.workflow to Actions V2 yml files

Pull Request - State: closed - Opened by njzjz over 5 years ago - 2 comments
Labels: PR: merged, size/S, squash when passing

#74 - fix: bugfix

Pull Request - State: closed - Opened by njzjz over 5 years ago - 4 comments
Labels: size/XS, PR: merged

#73 - fix: bug && typo

Pull Request - State: closed - Opened by njzjz over 5 years ago - 4 comments
Labels: bug, PR: merged, squash when passing

#72 - fix: dump atom_pref

Pull Request - State: closed - Opened by njzjz over 5 years ago - 7 comments
Labels: enhancement, PR: merged, squash when passing

#71 - fix: ase 3.18.0 breaks the behavior (#70)

Pull Request - State: closed - Opened by njzjz over 5 years ago - 2 comments
Labels: size/XS, PR: merged

#70 - fix: ase 3.18.0 breaks the behavior

Pull Request - State: closed - Opened by njzjz over 5 years ago - 4 comments
Labels: PR: merged, squash when passing

#69 - Restyle fix: work with new deepmd-kit

Pull Request - State: closed - Opened by restyled-io[bot] over 5 years ago - 5 comments
Labels: PR: merged, size/S

#68 - fix: work with new deepmd-kit

Pull Request - State: closed - Opened by njzjz over 5 years ago - 11 comments
Labels: PR: merged, size/L

#67 - Restyle fix: rewrite _clusterdatas

Pull Request - State: closed - Opened by restyled-io[bot] over 5 years ago - 1 comment
Labels: PR: unreviewed, size/XS

#66 - fix: rewrite _clusterdatas

Pull Request - State: closed - Opened by njzjz over 5 years ago - 5 comments
Labels: enhancement, PR: merged, size/S, squash when passing

#65 - Restyle fix: rewrite gaussian files

Pull Request - State: closed - Opened by restyled-io[bot] over 5 years ago - 7 comments
Labels: size/XS, PR: merged

#64 - fix: rewrite gaussian files

Pull Request - State: closed - Opened by njzjz over 5 years ago - 22 comments
Labels: PR: merged, size/M

#63 - Restyle fix: apply PBC to bonds detected by OpenBabel

Pull Request - State: closed - Opened by restyled-io[bot] over 5 years ago - 2 comments
Labels: PR: unreviewed, size/XS

#62 - fix: apply PBC to bonds detected by OpenBabel

Pull Request - State: closed - Opened by njzjz over 5 years ago - 18 comments
Labels: PR: merged, size/M, squash when passing

#61 - Bonds detected with OpenBabel are not periodic

Issue - State: closed - Opened by njzjz over 5 years ago - 2 comments
Labels: bug, pr-merged, waiting-for-user-information

#60 - Weekly Digest (16 June, 2019 - 23 June, 2019)

Issue - State: closed - Opened by weekly-digest[bot] over 5 years ago - 1 comment
Labels: weekly-digest

#59 - Weekly Digest (9 June, 2019 - 16 June, 2019)

Issue - State: closed - Opened by weekly-digest[bot] over 5 years ago - 1 comment
Labels: weekly-digest

#58 - Weekly Digest (2 June, 2019 - 9 June, 2019)

Issue - State: closed - Opened by weekly-digest[bot] over 5 years ago - 1 comment
Labels: weekly-digest

#57 - Weekly Digest (26 May, 2019 - 2 June, 2019)

Issue - State: closed - Opened by weekly-digest[bot] over 5 years ago
Labels: weekly-digest

#56 - docs(chore): remove appveyor badge

Pull Request - State: closed - Opened by njzjz over 5 years ago - 1 comment
Labels: size/XS, PR: merged, squash when passing

#55 - chore: update release action

Pull Request - State: closed - Opened by njzjz over 5 years ago - 1 comment
Labels: PR: merged, size/M, squash when passing

#54 - chore: add tox-conda gh-actions

Pull Request - State: closed - Opened by njzjz over 5 years ago - 2 comments
Labels: size/XS, PR: merged, squash when passing

#53 - fix: store out files instead of log files

Pull Request - State: closed - Opened by njzjz over 5 years ago - 5 comments
Labels: enhancement, PR: merged, size/M

#52 - use h5py to speed up IO

Issue - State: closed - Opened by njzjz over 5 years ago - 1 comment
Labels: enhancement, waiting-for-user-information

#51 - chore: try CONDA_DEPENDENCIES tox-conda

Pull Request - State: closed - Opened by njzjz over 5 years ago - 3 comments
Labels: size/XS, squash when passing

#50 - chore: revert travis.yml

Pull Request - State: closed - Opened by njzjz over 5 years ago - 1 comment
Labels: size/XS, squash when passing

#49 - chore: wait for travis-ci

Pull Request - State: closed - Opened by njzjz over 5 years ago
Labels: size/XS

#48 - docs: add OpenBabel

Pull Request - State: closed - Opened by njzjz over 5 years ago - 1 comment
Labels: size/XS

#47 - chore: use njzjz/tox docker

Pull Request - State: closed - Opened by njzjz over 5 years ago - 1 comment
Labels: size/XS, squash when passing

#46 - Restyle fix: enhance preparing deepmd

Pull Request - State: closed - Opened by restyled-io[bot] over 5 years ago - 3 comments
Labels: size/XS, PR: merged

#45 - fix: enhance preparing deepmd

Pull Request - State: closed - Opened by njzjz over 5 years ago - 4 comments
Labels: enhancement, PR: merged, size/M

#44 - chore: pass travis env

Pull Request - State: closed - Opened by njzjz over 5 years ago - 1 comment
Labels: size/XS, PR: merged

#43 - chore(test): reduce test time

Pull Request - State: closed - Opened by njzjz over 5 years ago - 1 comment
Labels: size/XS, PR: merged

#42 - chore: try docker

Pull Request - State: closed - Opened by njzjz over 5 years ago - 1 comment
Labels: PR: merged, size/S

#41 - Restyle fix

Pull Request - State: closed - Opened by restyled-io[bot] over 5 years ago - 1 comment
Labels: PR: unreviewed, size/S

#40 - feat: active learning support

Pull Request - State: closed - Opened by njzjz over 5 years ago - 5 comments
Labels: enhancement, PR: merged, size/M

#39 - Restyle feat: add support of reading dump files

Pull Request - State: closed - Opened by restyled-io[bot] over 5 years ago - 2 comments
Labels: PR: merged, size/S

#38 - feat: add support of reading dump files

Pull Request - State: closed - Opened by njzjz over 5 years ago - 6 comments
Labels: enhancement, PR: merged, size/XL

#37 - read bond information from dump files

Issue - State: closed - Opened by njzjz over 5 years ago - 2 comments
Labels: enhancement, pr-merged, waiting-for-user-information, done

#36 - Weekly Digest (31 March, 2019 - 7 April, 2019)

Issue - State: closed - Opened by weekly-digest[bot] over 5 years ago
Labels: weekly-digest

#35 - docs: fix group link

Pull Request - State: closed - Opened by njzjz over 5 years ago - 1 comment
Labels: size/XS, PR: merged

#34 - fix: remove py36 test

Pull Request - State: closed - Opened by njzjz over 5 years ago - 4 comments
Labels: size/XS, PR: merged

#33 - use mdtraj

Issue - State: closed - Opened by njzjz over 5 years ago
Labels: enhancement

#32 - Weekly Digest (6 March, 2019 - 13 March, 2019)

Issue - State: closed - Opened by weekly-digest[bot] over 5 years ago
Labels: weekly-digest

#31 - fix: bugfix?

Pull Request - State: closed - Opened by njzjz over 5 years ago - 2 comments

#30 - Bugfix

Pull Request - State: closed - Opened by njzjz over 5 years ago - 2 comments

#29 - fix: bugfix

Pull Request - State: closed - Opened by njzjz over 5 years ago - 2 comments

#28 - Performance

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 2 comments

#27 - fix: test

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 4 comments

#26 - fix: try pip cache

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 1 comment

#25 - fix: tox skip

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 3 comments

#24 - fix issues

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 4 comments

#23 - appveyor

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 2 comments

#22 - try circleci

Pull Request - State: closed - Opened by njzjz almost 6 years ago

#21 - shorten test time

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 1 comment

#20 - use pytest and tox

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 1 comment

#19 - enhancement for windows

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 2 comments

#18 - common fixes

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 2 comments

#17 - Coverage

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 1 comment

#16 - much enhancement

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 1 comment

#15 - windows support

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 1 comment

#14 - bugfix

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 1 comment

#13 - bugfix

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 1 comment

#12 - bugfix

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 1 comment

#11 - clean

Pull Request - State: closed - Opened by njzjz almost 6 years ago - 1 comment

#10 - expand the dataset

Issue - State: closed - Opened by njzjz almost 6 years ago - 1 comment
Labels: enhancement, pr-merged, done

#9 - Adding .stickler.yml configuration file

Pull Request - State: closed - Opened by stickler-ci[bot] almost 6 years ago

#8 - Fix #4

Pull Request - State: closed - Opened by njzjz almost 6 years ago

#7 - add test function

Pull Request - State: closed - Opened by njzjz almost 6 years ago

#6 - Create .travis.yml

Pull Request - State: closed - Opened by njzjz almost 6 years ago

#5 - Setup Airbrake for your Python application

Issue - State: closed - Opened by njzjz almost 6 years ago
Labels: wontfix, airbrake

#4 - Fix 'Redefining built-in 'dir'' issue in mddatasetbuilder\qmcalc.py

Issue - State: closed - Opened by njzjz almost 6 years ago

#3 - Support to prepare DeePMD data

Pull Request - State: closed - Opened by njzjz almost 6 years ago

#2 - Coulomb matrix cannot be clustered now

Issue - State: closed - Opened by njzjz almost 6 years ago

#1 - Dev

Pull Request - State: closed - Opened by njzjz over 6 years ago
Labels: enhancement

GitHub / tongzhugroup/mddatasetbuilder issues and pull requests