ezpzbz/aiida-orca issues and pull requests

#73 - Do not fetch GBW file by default

Pull Request - State: closed - Opened by danielhollas over 1 year ago - 5 comments

#72 - New option to store gbw file instead of fetching it by default

Pull Request - State: open - Opened by danielhollas almost 2 years ago - 7 comments
Labels: enhancement, question, blocked

#71 - Parser fails for output from unrestricted EOM-CCSD

Issue - State: open - Opened by danielhollas almost 2 years ago

#70 - aiida-orca version not updated in aiida plugin registry

Issue - State: open - Opened by danielhollas almost 2 years ago
Labels: documentation

#69 - Release v0.6.1

Pull Request - State: closed - Opened by danielhollas almost 2 years ago - 1 comment

#68 - Do not always fetch gbw files to local folder

Issue - State: open - Opened by danielhollas almost 2 years ago
Labels: enhancement

#67 - Fix cclib parser for unrestricted optimization and miniprint

Pull Request - State: closed - Opened by danielhollas almost 2 years ago - 2 comments
Labels: bug

#66 - cclib parser fails for unrestricted optimization/frequencies ORCA output

Issue - State: closed - Opened by danielhollas almost 2 years ago - 1 comment
Labels: bug

#65 - Add to_aiida_type serializer for calcjob inputs

Pull Request - State: closed - Opened by danielhollas almost 2 years ago - 4 comments
Labels: enhancement

#64 - Increase test coverage

Issue - State: open - Opened by danielhollas almost 2 years ago - 4 comments
Labels: tests

#63 - Figure out if `extra_input_keywords` serve any purpose

Issue - State: open - Opened by danielhollas almost 2 years ago
Labels: question

#62 - 🚀 Prepared for next release (0.6.0)

Pull Request - State: closed - Opened by ezpzbz almost 2 years ago

#61 - Refactor input generation

Pull Request - State: closed - Opened by danielhollas about 2 years ago - 2 comments

#60 - Automatically serialize inputs with `to_aiida_type`

Issue - State: closed - Opened by danielhollas about 2 years ago
Labels: enhancement

#59 - 🧪 Update readme

Issue - State: closed - Opened by ezpzbz about 2 years ago - 5 comments

#58 - Support for Orca 5

Issue - State: closed - Opened by awvwgk about 2 years ago - 2 comments

#57 - Relax aiida-core requirements in pyproject.toml to support AiiDA-2.x

Pull Request - State: closed - Opened by danielhollas about 2 years ago

#56 - Cclib parsing and input file generation cleanup

Pull Request - State: closed - Opened by danielhollas about 2 years ago

#55 - CI updates

Pull Request - State: closed - Opened by danielhollas about 2 years ago - 3 comments
Labels: tests

#54 - Remove Pymatgen dependency, use ASE to read/write XYZ files

Pull Request - State: closed - Opened by danielhollas about 2 years ago

#53 - Bring back conftest.py for tests in examples/

Pull Request - State: closed - Opened by danielhollas about 2 years ago - 1 comment
Labels: tests

#52 - DevOps: Add unit tests for `OrcaBaseParser`

Pull Request - State: closed - Opened by sphuber about 2 years ago - 4 comments

#51 - Add unit testing and fix the CI workflow

Pull Request - State: closed - Opened by sphuber about 2 years ago - 1 comment
Labels: tests

#50 - Update mypy version to fix issue with Python 3.10.7

Pull Request - State: closed - Opened by danielhollas about 2 years ago - 1 comment
Labels: tests

#49 - Handle unrecoverable errors in OrcaBaseWorkchain

Pull Request - State: closed - Opened by danielhollas about 2 years ago - 3 comments
Labels: bug

#48 - Fix: Parser support for full TDDFT

Pull Request - State: closed - Opened by danielhollas about 2 years ago - 1 comment
Labels: bug

#47 - Full TDDFT without TDA fails due to parser error

Issue - State: closed - Opened by danielhollas over 2 years ago

#46 - Support aiida-2.0

Pull Request - State: closed - Opened by danielhollas over 2 years ago - 14 comments

#45 - Support global %maxcore option in the input file generation

Issue - State: open - Opened by danielhollas over 2 years ago - 2 comments

#44 - Change exit codes to conform to a convention

Issue - State: closed - Opened by danielhollas over 2 years ago - 1 comment
Labels: enhancement

#43 - Handle known errors in OrcaBaseWorkchain

Issue - State: closed - Opened by danielhollas over 2 years ago
Labels: bug

#42 - Check whether calculation finished successfully

Pull Request - State: closed - Opened by danielhollas over 2 years ago - 3 comments
Labels: enhancement

#41 - Add --nproc option to pytest + various fixes in examples

Pull Request - State: closed - Opened by danielhollas over 2 years ago - 1 comment

#40 - Setup

Pull Request - State: closed - Opened by ezpzbz over 2 years ago - 1 comment

#39 - Improving tests

Issue - State: closed - Opened by danielhollas over 2 years ago
Labels: enhancement, good first issue

#38 - Switch setup.json to setup.cfg

Issue - State: closed - Opened by danielhollas over 2 years ago - 2 comments
Labels: enhancement, good first issue

#37 - Cclib orca5

Pull Request - State: closed - Opened by ezpzbz over 2 years ago - 12 comments

#36 - Set minimum cclib version to support ORCA 5.0

Pull Request - State: closed - Opened by danielhollas over 2 years ago - 8 comments

#35 - Support AiiDA 2.0

Issue - State: closed - Opened by danielhollas over 2 years ago - 5 comments
Labels: enhancement

#34 - Determine optimization run from CClib

Issue - State: closed - Opened by danielhollas almost 3 years ago - 1 comment

#33 - relaxed_structure StructureData should preserve atom ordering

Issue - State: closed - Opened by danielhollas about 3 years ago - 7 comments

#32 - OrcaBaseParser should handle truncated ORCA output gracefully

Issue - State: closed - Opened by danielhollas about 3 years ago - 4 comments

#31 - Fix pymatgen imports

Pull Request - State: closed - Opened by danielhollas over 3 years ago - 3 comments

#30 - Fix actions, add docs, fix input/output defaults.

Pull Request - State: closed - Opened by ezpzbz over 3 years ago - 1 comment

#29 - added default input and output filenames

Pull Request - State: closed - Opened by ezpzbz over 3 years ago - 2 comments

#28 - Units of excited state energies

Issue - State: open - Opened by danielhollas over 3 years ago - 1 comment

#27 - `verdi calcjob inputcat` does not work

Issue - State: closed - Opened by danielhollas over 3 years ago - 4 comments

#26 - Support ORCA 5.0

Issue - State: closed - Opened by danielhollas over 3 years ago - 6 comments

#25 - Fix GitHub actions

Pull Request - State: closed - Opened by ezpzbz over 3 years ago

#24 - add base workchain

Pull Request - State: closed - Opened by ezpzbz over 4 years ago - 1 comment

#23 - adding asa calculation and rearranging the files

Pull Request - State: closed - Opened by ezpzbz almost 5 years ago - 1 comment

#22 - Data class for spectra

Issue - State: open - Opened by ezpzbz almost 5 years ago - 1 comment
Labels: enhancement

#21 - generalization of output + adding tddft example

Pull Request - State: closed - Opened by ezpzbz almost 5 years ago - 1 comment

#20 - Enable openmpi

Pull Request - State: closed - Opened by ezpzbz almost 5 years ago

#19 - Adding examples exploiting different types of basis sets

Issue - State: open - Opened by ezpzbz almost 5 years ago
Labels: enhancement

#18 - Convert GBW to WFN

Issue - State: open - Opened by ezpzbz almost 5 years ago
Labels: enhancement

#17 - Adding TDDFT example

Issue - State: closed - Opened by ezpzbz almost 5 years ago - 1 comment
Labels: enhancement

#16 - Implementing workchains

Issue - State: open - Opened by ezpzbz almost 5 years ago
Labels: enhancement

#15 - Improve GitHub Actions workflow

Issue - State: closed - Opened by ezpzbz almost 5 years ago
Labels: enhancement

#14 - enabling github actions plus major changes in input and output

Pull Request - State: closed - Opened by ezpzbz almost 5 years ago

#13 - [GitHub Actions] Parallel running of examples

Issue - State: closed - Opened by ezpzbz almost 5 years ago - 1 comment
Labels: bug

#12 - fixing relaxed structure retrieve

Pull Request - State: closed - Opened by ezpzbz almost 5 years ago

#11 - Optimized structure retrieve

Issue - State: closed - Opened by ezpzbz almost 5 years ago
Labels: enhancement

#10 - adding hessian restart

Pull Request - State: closed - Opened by ezpzbz almost 5 years ago

#9 - enabling scf restart via gbw file

Pull Request - State: closed - Opened by ezpzbz almost 5 years ago

#8 - ASA calculation

Issue - State: closed - Opened by ezpzbz almost 5 years ago - 1 comment
Labels: enhancement

#7 - Documentation

Issue - State: closed - Opened by ezpzbz almost 5 years ago
Labels: documentation

#6 - Improving parser and keyword section

Pull Request - State: closed - Opened by ezpzbz almost 5 years ago

#5 - Implementing pytest and activation of GitHub Actions

Issue - State: closed - Opened by ezpzbz almost 5 years ago - 1 comment
Labels: enhancement

#4 - Input parameter validation

Issue - State: open - Opened by ezpzbz almost 5 years ago - 1 comment
Labels: enhancement

#3 - [Feature] Restart and retrieve Hessian file

Issue - State: closed - Opened by ezpzbz almost 5 years ago - 2 comments
Labels: enhancement

#2 - Calculation type identification during parsing

Issue - State: closed - Opened by ezpzbz almost 5 years ago - 1 comment
Labels: enhancement

#1 - Input keywords

Issue - State: closed - Opened by ezpzbz almost 5 years ago - 1 comment
Labels: enhancement

GitHub / ezpzbz/aiida-orca issues and pull requests