Ecosyste.ms: Issues

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

GitHub / mtzgroup/chemcloud-client issues and pull requests

#77 - Refactored main classes to have cleaner interfaces. Removed FutureOut…

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

#75 - Retry requets for 4xx and 5xx errors.

Pull Request - State: closed - Opened by coltonbh 7 days ago

#73 - Loosened dependnecy specifications for qcio and httpx.

Pull Request - State: closed - Opened by coltonbh 11 days ago

#72 - Added create-release workflow for GitHub releases.

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

#70 - Inquiry about Computational Resources

Issue - State: closed - Opened by kangmg 5 months ago - 1 comment

#69 - pydantic validation error if input is a list of 1

Issue - State: closed - Opened by jandestrada 5 months ago - 1 comment

#68 - Nanoreactor runs cannot find coordinates

Issue - State: closed - Opened by jandestrada 6 months ago - 1 comment

#66 - Bump dependency versions

Pull Request - State: closed - Opened by jevandezande 7 months ago - 6 comments

#65 - Dependency specification too restrictive

Issue - State: closed - Opened by jevandezande 7 months ago - 2 comments

#64 - Updated README.md and release.py.

Pull Request - State: closed - Opened by coltonbh 7 months ago

#63 - Updated to qcio 0.11.0.

Pull Request - State: closed - Opened by coltonbh 7 months ago

#62 - Updated qcio objects. Added release.py script.

Pull Request - State: closed - Opened by coltonbh 7 months ago

#61 - Added py.typed file to enable type checking in projects that use chemcloud

Pull Request - State: closed - Opened by jevandezande 7 months ago - 5 comments

#60 - Upgraded to qcio 0.10.1 which uses Structure in place of Molecule.

Pull Request - State: closed - Opened by coltonbh 7 months ago

#59 - Updated varable naming conventions to match qcio and qcop.

Pull Request - State: closed - Opened by coltonbh 8 months ago

#58 - Upgraded to qcio Generics data structures.

Pull Request - State: closed - Opened by coltonbh 8 months ago

#57 - Add environment variable for CHEMCLOUD_DEFAULT_QUEUE

Issue - State: open - Opened by coltonbh 10 months ago
Labels: enhancement

#56 - Fixed Python code formatting for BigChem Algorithms documentation.

Pull Request - State: closed - Opened by coltonbh 12 months ago

#55 - Fixed capitalization in authentication docs.

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

#54 - Auth Typo in Docs

Issue - State: closed - Opened by corinwagen about 1 year ago - 2 comments

#53 - Use water geometry that optimizes faster and update maxiter to 25

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

#52 - Mix of 500 and 410 HTTP Errors w/ Geom Opt

Issue - State: closed - Opened by corinwagen about 1 year ago - 4 comments

#51 - Updated GitHub actions to run on pull requests.

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

#50 - Migrate dependency `toml` to `tomllib`

Pull Request - State: open - Opened by Contextualist over 1 year ago - 5 comments

#47 - Feature new documentation

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

#46 - Internal server error when using propagate_wfn using psi4 instead of Terachem

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

#45 - Internal server error when computing a list of bad inputs

Issue - State: closed - Opened by jandestrada over 1 year ago - 3 comments
Labels: bug

#44 - [FEATURE] Handle arbitrarily long lists of inputs.

Issue - State: open - Opened by coltonbh over 1 year ago
Labels: enhancement

#43 - qcio and chemcloud v2 update

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

#42 - stdout not always returned when terachem fails

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

#41 - .json() fails when wavefunction data is include

Issue - State: closed - Opened by coltonbh about 2 years ago - 1 comment
Labels: bug

#40 - Update docstrings and docs from QC Cloud to ChemCloud

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

#39 - Update README.md to include sourcing of newly installed packages

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

#38 - Updated README.md for ACTC2022

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

#37 - Updated project name from qccloud to chemcloud

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

#36 - Pegged package versions for docs to build. Updated a few typos in the…

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

#35 - Updated CHANGELOG to include dates for releases and name change from …

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

#34 - Change name from tccloud to qccloud

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

#33 - Increased read timeout from 5.0s -> 20.0s. Updated pre-commit mypy

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

#32 - Simplify task id passing between client and server. Allow saving Futu…

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

#31 - Replace terachem_pbs -> terachem_fe

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

#30 - Bugfix decode returned b64 input data

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

#29 - Add b64 encoding and decoding for binary files. Update to qcelemental…

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

#28 - Need more helpful error messages from API

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

#27 - More graceful handling of terachem failures

Issue - State: closed - Opened by erbas over 3 years ago - 7 comments
Labels: bug

#26 - [bug] Re-use central point as initial guess for displacements in Hessian calculation

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

#25 - Added Michaels file

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

#24 - Add gradient_engine to tcc algorithms documentation

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

#23 - Document tcc-specific algorithms

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

#22 - Added private queues to compute and compute_procedure

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

#21 - Feature group submissions

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

#20 - Feature xtb

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

#19 - Add compute_procedure for optimization routines. Added documentation …

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

#18 - Feature GitHub actions

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

#17 - Feature mkdockstrings

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

#16 - Rename ComputeError exception

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

#15 - Feature documentation

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

#14 - [FEATURE] Auto fragmentation detection. From Elliot.

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

#13 - Add changelog comment

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

#12 - Added changelog

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

#11 - [FEATURE] Rethink _RequestClient public compute() and results() method

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

#10 - Added error handling logic to incorporate FailedOperation objects. Up…

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

#9 - [FEATURE] Update README.md to be simpler

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

#8 - [FEATURE] Instantiate FutureResults from task_id

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

#7 - [FEATURE] Website for documentation

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

#6 - [FEATURE] CI/CD Pipeline

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

#5 - [FEATURE] Write Documentation

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

#4 - [FEATURE] Work out API for error handing.

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

#3 - [FEATURE] Use tccloud.mtzlab.com url

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

#2 - Feature packaging

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

#1 - Feature basic functionality

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