Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / RQC-HU/sum_dirac_dfcoef issues and pull requests

#126 - Release sum_dirac_dfcoef 5.2.0

Pull Request - State: closed - Opened by github-actions[bot] 2 months ago
Labels: release, minor

#125 - update dependencies in CI

Pull Request - State: closed - Opened by kohei-noda-qcrg 2 months ago

#124 - add --ignore-atom-num option

Pull Request - State: closed - Opened by kohei-noda-qcrg 2 months ago
Labels: documentation, enhancement, refactor, Improve performance

#122 - Release sum_dirac_dfcoef 5.1.0

Pull Request - State: closed - Opened by github-actions[bot] 2 months ago
Labels: release, minor

#121 - ci: update ci tag versions

Pull Request - State: closed - Opened by kohei-noda-qcrg 2 months ago

#120 - Release sum_dirac_dfcoef 5.1.0

Pull Request - State: closed - Opened by github-actions[bot] 2 months ago - 1 comment
Labels: release, minor

#119 - format codes, fix minor warning

Pull Request - State: closed - Opened by kohei-noda-qcrg 2 months ago
Labels: refactor

#118 - add --ignore-sym option

Pull Request - State: closed - Opened by kohei-noda-qcrg 2 months ago
Labels: documentation, enhancement

#116 - add --ignore-ml option

Pull Request - State: closed - Opened by kohei-noda-qcrg 2 months ago
Labels: documentation, enhancement

#114 - Fix Windows usage doc

Pull Request - State: closed - Opened by kohei-noda-qcrg 4 months ago
Labels: documentation

#113 - Release sum_dirac_dfcoef 5.0.1

Pull Request - State: closed - Opened by github-actions[bot] 4 months ago
Labels: release, patch

#112 - Add quote to args example

Pull Request - State: closed - Opened by kohei-noda-qcrg 4 months ago
Labels: bug, documentation, refactor

#110 - Release sum_dirac_dfcoef 5.0.0

Pull Request - State: closed - Opened by github-actions[bot] 7 months ago - 1 comment
Labels: release, major

#109 - MOLTRA SCHEME

Pull Request - State: closed - Opened by kohei-noda-qcrg 7 months ago
Labels: enhancement

#108 - 明示的な**MOLTRA>.SCHEMEに対応

Issue - State: closed - Opened by kohei-noda-qcrg 7 months ago
Labels: enhancement, good first issue

#107 - Remove *.out files in the results directory at the beginning of test session.

Pull Request - State: closed - Opened by kohei-noda-qcrg 7 months ago
Labels: bug, refactor

#106 - Release sum_dirac_dfcoef 4.4.0

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

#105 - Remove unnecessary print statement in HeaderInfo class

Pull Request - State: closed - Opened by kohei-noda-qcrg 8 months ago

#104 - Release sum_dirac_dfcoef 4.4.0

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

#103 - Add point group

Pull Request - State: closed - Opened by kohei-noda-qcrg 8 months ago
Labels: enhancement

#102 - Fix tag name sed

Pull Request - State: closed - Opened by kohei-noda-qcrg 8 months ago - 1 comment
Labels: bug

#101 - Release sum_dirac_dfcoef 4.3.2

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

#100 - Document update

Pull Request - State: closed - Opened by kohei-noda-qcrg 8 months ago
Labels: documentation

#99 - Refactor code

Pull Request - State: closed - Opened by kohei-noda-qcrg 8 months ago
Labels: refactor

#98 - Handle no vector print data

Pull Request - State: closed - Opened by kohei-noda-qcrg 8 months ago - 1 comment
Labels: bug

#97 - Handle exclusive command options

Pull Request - State: closed - Opened by kohei-noda-qcrg 8 months ago

#96 - Fix no inversion symmetry linear molecule or atom

Pull Request - State: closed - Opened by kohei-noda-qcrg 8 months ago
Labels: bug

#95 - 反転中心対称性のない直線分子のsymmetryが上手くとれない

Issue - State: closed - Opened by kohei-noda-qcrg 8 months ago - 2 comments
Labels: bug

#94 - Fix functions ordering issue

Pull Request - State: closed - Opened by kohei-noda-qcrg 8 months ago
Labels: bug

#93 - DIRACのバージョンによってfunctionsの番号の順番が異なる

Issue - State: closed - Opened by kohei-noda-qcrg 8 months ago - 1 comment
Labels: bug

#91 - .PRIVECのデータがないパターンの検知

Issue - State: closed - Opened by kohei-noda-qcrg 9 months ago - 6 comments
Labels: bug

#88 - Release sum_dirac_dfcoef 4.3.0

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

#87 - Release sum_dirac_dfcoef 4.3.0

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

#86 - Update help message of command args

Pull Request - State: closed - Opened by kohei-noda-qcrg 9 months ago

#85 - Add-blankline-between-header-and-data

Pull Request - State: closed - Opened by kohei-noda-qcrg 9 months ago
Labels: refactor

#84 - Refactor command args

Pull Request - State: closed - Opened by kohei-noda-qcrg 9 months ago
Labels: refactor

#83 - Release drafts are automatically marked as the latest release.

Pull Request - State: closed - Opened by kohei-noda-qcrg 9 months ago
Labels: enhancement

#82 - Fix parsing issue in get_functions_info function

Pull Request - State: closed - Opened by kohei-noda-qcrg 9 months ago
Labels: bug

#81 - Parsing issue in get_functions_info function

Issue - State: closed - Opened by kohei-noda-qcrg 9 months ago
Labels: bug

#80 - Release sum_dirac_dfcoef 4.2.0

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

#79 - Remove only moltra option

Pull Request - State: closed - Opened by kohei-noda-qcrg 10 months ago
Labels: refactor

#78 - Supports multi-process parallelization

Pull Request - State: closed - Opened by kohei-noda-qcrg 10 months ago
Labels: enhancement, Improve performance

#76 - Release sum_dirac_dfcoef 4.1.1

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

#75 - Delete unused file

Pull Request - State: closed - Opened by kohei-noda-qcrg 10 months ago
Labels: refactor

#74 - Release sum_dirac_dfcoef 4.1.0

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

#73 - Chore refactor

Pull Request - State: closed - Opened by kohei-noda-qcrg 10 months ago
Labels: documentation, refactor

#72 - Correct the order of MOs outside the scope of PRIVEC

Pull Request - State: closed - Opened by kohei-noda-qcrg 10 months ago
Labels: bug, enhancement

#71 - PRIVECの範囲外のeigenvaluesが正しい並びになるようにする

Issue - State: closed - Opened by kohei-noda-qcrg 10 months ago - 1 comment
Labels: bug

#70 - Support MO number replacement

Pull Request - State: closed - Opened by kohei-noda-qcrg 10 months ago - 2 comments
Labels: bug

#69 - Release sum_dirac_dfcoef 4.0.1

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

#68 - Fix-for-generator-option

Pull Request - State: closed - Opened by kohei-noda-qcrg 10 months ago
Labels: bug, documentation, refactor

#67 - Release sum_dirac_dfcoef 4.0.0

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

#66 - Gh actions permission

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: bug

#65 - Fix fill_non_moltra_range_electronic_eigenvalues

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: bug

#64 - Add all electronic eigenvalues

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: documentation, enhancement, refactor

#63 - Rename electron_num to eigenvalue_no in the DataMO class

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: refactor

#62 - Refactor redundant codes

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: bug, refactor

#61 - Refactor negative energy eigenvalue

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: bug, refactor

#60 - Refactor print order

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: documentation, refactor

#59 - Add --no-scf option

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: documentation, enhancement

#58 - Release sum_dirac_dfcoef 3.0.0

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

#57 - Read moltra section

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: enhancement

#56 - Fix PrintVersionExitAction call signature

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: bug

#54 - Fix comment out line handling in electron_num.py

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago

#53 - Add regex pattern for .SCF section in electron_num.py

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: bug

#52 - Get electron num

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: enhancement

#51 - 総電子数の情報を得る

Issue - State: closed - Opened by kohei-noda-qcrg 11 months ago

#50 - Update README.md

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: documentation

#49 - Refactor testscript

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: refactor

#48 - Chore document

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago

#47 - Fix ruff warnings

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: refactor

#46 - File writer

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: refactor

#45 - Chore tools

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago

#44 - Release sum_dirac_dfcoef 2.0.0

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

#43 - Add the eigenvalue information to get the number of orbitals.

Pull Request - State: closed - Opened by kohei-noda-qcrg 11 months ago
Labels: enhancement

#42 - Release sum_dirac_dfcoef 1.0.3

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

#41 - Pyproject and readme chore

Pull Request - State: closed - Opened by kohei-noda-qcrg about 1 year ago

#40 - Release sum_dirac_dfcoef 1.0.2

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

#39 - Minor Correction

Pull Request - State: closed - Opened by kohei-noda-qcrg about 1 year ago
Labels: documentation

#38 - Release sum_dirac_dfcoef 1.0.1

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

#37 - Fix idx issue

Pull Request - State: closed - Opened by kohei-noda-qcrg about 1 year ago
Labels: bug

#36 - Release sum_dirac_dfcoef 1.0.0

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

#35 - Update README.md

Pull Request - State: closed - Opened by kohei-noda-qcrg about 1 year ago

#35 - Update README.md

Pull Request - State: closed - Opened by kohei-noda-qcrg about 1 year ago

#34 - No -m option

Pull Request - State: closed - Opened by kohei-noda-qcrg about 1 year ago
Labels: bug, documentation, enhancement

#33 - Release sum_dirac_dfcoef 0.2.3

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

#33 - Release sum_dirac_dfcoef 0.2.3

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

#32 - fix: prev_electron_number must be renewed every time

Pull Request - State: closed - Opened by kohei-noda-qcrg about 1 year ago
Labels: bug

#32 - fix: prev_electron_number must be renewed every time

Pull Request - State: closed - Opened by kohei-noda-qcrg about 1 year ago
Labels: bug

#31 - Release sum_dirac_dfcoef 0.2.2

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

#30 - Asterisk electron number

Pull Request - State: closed - Opened by kohei-noda-qcrg about 1 year ago
Labels: bug

#30 - Asterisk electron number

Pull Request - State: closed - Opened by kohei-noda-qcrg about 1 year ago
Labels: bug

#29 - Release sum_dirac_dfcoef 0.2.1

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

#29 - Release sum_dirac_dfcoef 0.2.1

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