Ecosyste.ms: Issues

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

GitHub / tblite/tblite issues and pull requests

#145 - Update of the spGFN spin constants

Pull Request - State: open - Opened by benbaed about 1 year ago

#142 - Full ALPB/GBSA with empirical parameters

Pull Request - State: open - Opened by haneug about 1 year ago - 1 comment
Labels: enhancement

#141 - Add config for RTD

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

#139 - Program parallelism

Issue - State: closed - Opened by Phorbol about 1 year ago - 5 comments

#138 - Different solvation energies in tblite and xtb

Issue - State: open - Opened by Trebonius91 about 1 year ago - 1 comment
Labels: enhancement

#136 - More open licenses for the API

Issue - State: open - Opened by HaoZeke about 1 year ago - 2 comments

#135 - Add error handling to callback API for logger

Pull Request - State: open - Opened by awvwgk over 1 year ago

#133 - Refactor CEH model

Pull Request - State: open - Opened by thfroitzheim over 1 year ago - 1 comment

#130 - add C and python API calls for solvation

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

#129 - Solvent and GFN-FF support

Issue - State: closed - Opened by mgt16-LANL over 1 year ago - 3 comments
Labels: enhancement, python, API

#128 - Adding post processing container

Pull Request - State: open - Opened by pitsteinbach over 1 year ago - 3 comments

#127 - add bind(C) to callback function of context

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

#126 - Spin-polarized xTB in ASE calculator

Issue - State: open - Opened by Andrew-S-Rosen over 1 year ago - 5 comments

#125 - Add double dictionary

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

#124 - Implementation of Charge-Extended Hückel method

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

#123 - corrected minor error in the principal quantum number of Cs and Ba

Pull Request - State: closed - Opened by marcelmbn over 1 year ago - 4 comments
Labels: wontfix

#122 - Release version 0.4.0

Pull Request - State: open - Opened by awvwgk over 1 year ago - 3 comments

#121 - can't import TBLite in freshly created conda environment

Issue - State: closed - Opened by marcodigennaro over 1 year ago - 1 comment

#119 - Update CI

Pull Request - State: closed - Opened by awvwgk over 1 year ago - 1 comment
Labels: build

#118 - implementation of xtbml features

Pull Request - State: closed - Opened by pitsteinbach over 1 year ago - 7 comments

#117 - Add support for spin polarization to Python and C API

Pull Request - State: closed - Opened by awvwgk over 1 year ago - 1 comment
Labels: python, API

#116 - `tblite` does not work properly if installed alongside `torch-2.0.1`

Issue - State: closed - Opened by arosen93 over 1 year ago - 3 comments
Labels: duplicate

#115 - Pip install support for Mac and (stretch goal) Windows

Issue - State: closed - Opened by arosen93 over 1 year ago - 8 comments

#114 - Energy mismatch between tblite and xtb

Issue - State: open - Opened by pchliu over 1 year ago - 1 comment

#113 - python API hangs on cluster during `res.dict()`

Issue - State: closed - Opened by linminhtoo over 1 year ago

#110 - Compatibility issue with Pytorch

Issue - State: open - Opened by SingletC over 1 year ago - 8 comments

#109 - Convergence of GFNn in PBC mode

Issue - State: open - Opened by vladislavivanistsev over 1 year ago

#108 - Upgrade to TOML Fortran 0.4.0

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

#107 - FPM compilation fails due to new version of toml-f

Issue - State: closed - Opened by marvinfriede almost 2 years ago

#106 - GFN1-xTB fails to converge on a protein polypeptide

Issue - State: open - Opened by linminhtoo almost 2 years ago - 5 comments

#105 - feature request: output intermediate matrices via commandline executable

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

#104 - Inlined transformation matrix uses wrong orbital ordering

Issue - State: open - Opened by marvinfriede almost 2 years ago - 1 comment
Labels: bug

#103 - GFN1-xTB non-convergence with biological ligands

Issue - State: closed - Opened by linminhtoo almost 2 years ago - 6 comments

#102 - Add missing documentation for available matrices

Pull Request - State: closed - Opened by awvwgk almost 2 years ago - 1 comment
Labels: documentation

#101 - any way to extract/print the Fock matrix from GFN-xTB ?

Issue - State: closed - Opened by linminhtoo almost 2 years ago - 8 comments

#100 - Add missing documentation on retrieving matrices via Python API

Issue - State: closed - Opened by awvwgk almost 2 years ago
Labels: documentation, python

#99 - Change the W_dd constants in spin.f90 as they were faulty.

Pull Request - State: closed - Opened by benbaed about 2 years ago - 1 comment

#98 - Question: Parametrization optimization tutorial

Issue - State: open - Opened by PellizzeriLab about 2 years ago

#96 - added new spin constants and adjusted the test

Pull Request - State: closed - Opened by benbaed about 2 years ago - 1 comment

#95 - cube files

Issue - State: open - Opened by vladislavivanistsev about 2 years ago - 1 comment
Labels: enhancement

#94 - k-point sampling

Issue - State: open - Opened by vladislavivanistsev about 2 years ago - 1 comment
Labels: enhancement

#93 - Dipole layer correction

Issue - State: open - Opened by vladislavivanistsev about 2 years ago - 2 comments
Labels: enhancement

#92 - Hamiltonian gradient: Avoid some repeated computations

Pull Request - State: closed - Opened by marvinfriede about 2 years ago - 1 comment

#91 - Compiling with ubuntu-latest, meson, intel, 2021.2.0 fails

Issue - State: open - Opened by haneug about 2 years ago
Labels: bug, build

#90 - Fixing the spGFN gradient

Pull Request - State: closed - Opened by haneug about 2 years ago - 3 comments

#89 - Add CodeQL workflow for GitHub code scanning

Pull Request - State: closed - Opened by lgtm-com[bot] over 2 years ago

#89 - Add CodeQL workflow for GitHub code scanning

Pull Request - State: closed - Opened by lgtm-com[bot] over 2 years ago

#88 - Bump to version 0.3.0

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

#88 - Bump to version 0.3.0

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

#87 - Add verbosity option to ASE Calculator

Pull Request - State: closed - Opened by zyt0y over 2 years ago - 2 comments
Labels: enhancement, python

#85 - Change documentation theme

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: documentation

#84 - Documentation broken with pydata 0.10 release

Issue - State: closed - Opened by awvwgk over 2 years ago
Labels: bug, documentation

#83 - Calculate Wiberg / Mayer bond orders

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: enhancement

#82 - Read .CHRG and .UHF from the same directory as input file

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

#81 - Read .CHRG / .UHF from dirname of coordinate file

Issue - State: closed - Opened by awvwgk over 2 years ago - 5 comments

#80 - Add abstract base class for electronic mixer

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

#79 - Simplify electronic entropy calculation

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

#78 - Propagate error in Broyden mixing up to SCF iterations

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: bug

#78 - Propagate error in Broyden mixing up to SCF iterations

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: bug

#77 - Obtain more properties via python api

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

#77 - Obtain more properties via python api

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

#76 - Python API hangs at error

Issue - State: closed - Opened by jackwebersdgr over 2 years ago - 1 comment
Labels: bug

#75 - Fix error in Born radii integration

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: bug

#74 - Document unit convention for electronic temperature

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: documentation, python

#73 - setting temperature manually yields incorrect energies

Issue - State: closed - Opened by jackwebersdgr over 2 years ago - 3 comments
Labels: bug, documentation

#72 - Add contributing guidelines

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: documentation

#71 - More general solver object for returning density matrix

Issue - State: open - Opened by awvwgk over 2 years ago

#70 - Provide callback object for electronic solvers

Issue - State: open - Opened by awvwgk over 2 years ago
Labels: API

#69 - Add factory to create electronic solver instances

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: enhancement

#68 - Allow selection of electronic solvers

Issue - State: closed - Opened by awvwgk over 2 years ago
Labels: enhancement

#68 - Allow selection of electronic solvers

Issue - State: closed - Opened by awvwgk over 2 years ago
Labels: enhancement

#66 - Segmentation fault for large number of atoms

Issue - State: closed - Opened by pcazade over 2 years ago - 4 comments

#65 - Enable ILP64 support

Pull Request - State: open - Opened by dmejiar over 2 years ago - 1 comment

#64 - How to get a wavefunction file by using xTB with DFTB+

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

#63 - Minor error in calculation of Born radii

Issue - State: closed - Opened by marvinfriede over 2 years ago - 1 comment
Labels: bug

#62 - Deploy API documentation

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: documentation

#61 - Adjust docstrings for processing with doxygen

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: documentation

#60 - Generate documentation of library

Issue - State: closed - Opened by awvwgk over 2 years ago
Labels: documentation

#60 - Generate documentation of library

Issue - State: closed - Opened by awvwgk over 2 years ago
Labels: documentation

#59 - Integration with QCArchive infrastructure

Issue - State: open - Opened by awvwgk over 2 years ago
Labels: enhancement, python

#58 - Add breathe for generating the documentation of the C bindings

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: documentation, API

#57 - Export C++ bindings

Issue - State: open - Opened by awvwgk over 2 years ago
Labels: enhancement, API

#56 - Documentation of C API

Issue - State: closed - Opened by awvwgk over 2 years ago
Labels: documentation, API

#55 - Add `--iterations <int>` as option

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

#54 - Add verbosity option to C-API

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: API

#53 - Allow setting verbosity in API

Issue - State: closed - Opened by awvwgk over 2 years ago
Labels: API

#52 - Adds "angular-momenta" to Calculator class _getter dictionary.

Pull Request - State: closed - Opened by kvkarandashev over 2 years ago - 10 comments

#51 - Build system maintenance

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: build

#50 - Fix finding of MKL for Intel 2021 and newer

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: build

#48 - Bump to version 0.2.1

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

#47 - Update to using meson-python

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: python, build

#46 - Interface for higher derivatives

Issue - State: open - Opened by awvwgk over 2 years ago
Labels: enhancement

#45 - Tests fail with Intel 19.0.5 in release mode

Issue - State: closed - Opened by awvwgk over 2 years ago
Labels: wontfix

#44 - Allow saving and exporting of integrals

Pull Request - State: closed - Opened by awvwgk over 2 years ago - 4 comments