Ecosyste.ms: Issues

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

GitHub / mtzgroup/tcpb-client issues and pull requests

#42 - Feature qcio

Pull Request - State: open - Opened by coltonbh 5 months ago

#41 - Point charges are not being used in TC jobs

Issue - State: open - Opened by ChristopherAMyers 12 months ago - 3 comments

#40 - fix for #39

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

#39 - for loop over cis_transition_dipole requires integer as an argument

Issue - State: closed - Opened by ChristopherAMyers over 1 year ago - 3 comments

#38 - Add GitHub actions build for repo

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

#37 - Peg pydantic version <2.0

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

#36 - Moved stdout for FailedOperation to ComputeError so that qcengine doe…

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

#35 - Fixed off-by-one error for collecting stdout when TeraChem server cra…

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

#34 - Add PyPI package badge to README

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

#33 - Bump python version to 3.7. Peg protobuf version to 3.20.1, the last …

Pull Request - State: closed - Opened by coltonbh over 2 years ago

#32 - Handle server startup time post-crashes with simple retry logic to find connection

Issue - State: open - Opened by coltonbh almost 3 years ago
Labels: enhancement

#31 - Return FailedOperation object with clearer failure messages. Collect …

Pull Request - State: closed - Opened by coltonbh almost 3 years ago

#30 - Refactor job_output_to_atomic_result function to be client method to …

Pull Request - State: closed - Opened by coltonbh almost 3 years ago

#29 - Rename tcfe:config to tcfe:keywords. Make small tweaks and mods to cl…

Pull Request - State: closed - Opened by coltonbh almost 3 years ago

#28 - Add documentation website

Pull Request - State: closed - Opened by coltonbh almost 3 years ago

#27 - Feature update frontend

Pull Request - State: closed - Opened by coltonbh almost 3 years ago

#26 - [FEATURE]: Error handling logic in .compute() functions

Issue - State: open - Opened by coltonbh almost 3 years ago
Labels: enhancement

#25 - Feature terachem server mode

Pull Request - State: closed - Opened by coltonbh almost 3 years ago

#24 - string vs bytes type error

Issue - State: closed - Opened by jason-ford-silicontx over 3 years ago - 10 comments

#23 - Update keyword usage. Add WavefunctionProperties to AtomicResult

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

#22 - [FEATURE] Add basis information to result.wavefunction

Issue - State: open - Opened by coltonbh over 3 years ago
Labels: enhancement

#21 - [BUG] Keywords via AtomicInput not passing correctly to TeraChem

Issue - State: closed - Opened by coltonbh over 3 years ago - 1 comment
Labels: bug

#20 - [BUG] `test_cisco_casci` not functioning as expected.

Issue - State: open - Opened by coltonbh over 3 years ago
Labels: bug

#19 - Add QMMM functionalities, add TODOs for bugs

Pull Request - State: open - Opened by coltonbh over 3 years ago

#18 - Update returned AtomicResult to be superset of AtomicInput with new .…

Pull Request - State: closed - Opened by coltonbh almost 4 years ago

#17 - Feature return atomic input with result

Pull Request - State: closed - Opened by coltonbh almost 4 years ago - 1 comment

#16 - Fix links in markdown

Pull Request - State: closed - Opened by coltonbh almost 4 years ago

#15 - Added changelog

Pull Request - State: closed - Opened by coltonbh almost 4 years ago

#14 - [FEATURE] Fix `cis_transition_dipole` field

Issue - State: open - Opened by coltonbh almost 4 years ago
Labels: enhancement

#13 - [FEATURE] Add CHANGELOG

Issue - State: closed - Opened by coltonbh almost 4 years ago - 1 comment
Labels: documentation

#11 - Add keyword from atomic input to create molden file. Run black on files.

Pull Request - State: closed - Opened by coltonbh almost 4 years ago
Labels: enhancement

#10 - [BUG] Molden constructor appears incomplete

Issue - State: closed - Opened by coltonbh almost 4 years ago - 1 comment
Labels: bug

#9 - [BUG] Current packaging seems to fail to install requirements when installed via pipenv

Issue - State: closed - Opened by coltonbh almost 4 years ago - 1 comment
Labels: bug

#8 - Added docstring to top level __init__.py, setuptools to build system …

Pull Request - State: closed - Opened by coltonbh almost 4 years ago

#7 - Added flag for molden files. Added excited_state_energies array and c…

Pull Request - State: closed - Opened by coltonbh almost 4 years ago

#6 - [FEATURE] Add data fields requested by Umberto

Issue - State: closed - Opened by coltonbh almost 4 years ago

#5 - [FEATURE] Place wave function data returned by tcpb into proper MolSSI fields

Issue - State: closed - Opened by coltonbh almost 4 years ago - 1 comment
Labels: enhancement

#4 - [FEATURE] Improve reliability against a crashed (and potentially restarting) TeraChem server

Issue - State: open - Opened by coltonbh almost 4 years ago
Labels: bug, enhancement

#3 - Add Molden file

Issue - State: closed - Opened by coltonbh almost 4 years ago

#2 - [FEATURE] Include number of atomic orbitals

Issue - State: closed - Opened by coltonbh almost 4 years ago - 1 comment
Labels: enhancement

#1 - Feature qcschema compatibility

Pull Request - State: closed - Opened by coltonbh about 4 years ago