tblite/tblite issues and pull requests

#43 - Add workflow for building wheels

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

#42 - Minor build fixes

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment
Labels: build

#41 - Support and test compilation on Windows

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment
Labels: build

#40 - Guard system headers from inclusion in CFFI processing

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment
Labels: python, API

#39 - Add option -fall-intrinsics for building tblite executable

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment
Labels: build

#38 - Improve option to select Python interpreter

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment
Labels: python, build

#37 - Add color support for command line interface and API bindings

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment

#36 - Issues with meson build

Issue - State: closed - Opened by gavinwinter almost 3 years ago - 10 comments
Labels: build

#35 - Implement EEQ guess

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment

#34 - Update build process for Python bindings

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment
Labels: python, build

#33 - Provide C bindings for adding interactions to a calculator

Issue - State: open - Opened by awvwgk almost 3 years ago - 1 comment
Labels: API

#32 - Use atom-resolved energies

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment
Labels: enhancement

#31 - Compilation fails on Windows-mingw64

Issue - State: closed - Opened by zoziha almost 3 years ago - 1 comment
Labels: bug

#30 - Document feature stability

Issue - State: open - Opened by awvwgk almost 3 years ago
Labels: documentation

#29 - Support for non-selfconsistent xTB methods

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

#28 - Support returning atom-resolved energies

Issue - State: closed - Opened by awvwgk almost 3 years ago
Labels: enhancement

#27 - Improvements to C-API

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment
Labels: API

#26 - Allow a standalone compilation of Python bindings with meson

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment
Labels: python, build

#26 - Allow a standalone compilation of Python bindings with meson

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment
Labels: python, build

#25 - Add version check for CFFI builder hook

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment
Labels: python

#24 - ASE calculator results in ImportError

Issue - State: closed - Opened by arosen93 almost 3 years ago - 11 comments
Labels: python

#23 - Support solvation models

Issue - State: closed - Opened by awvwgk almost 3 years ago
Labels: enhancement

#22 - Support external point charges

Issue - State: open - Opened by awvwgk almost 3 years ago - 5 comments
Labels: enhancement

#21 - Update to CODATA 2018

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment

#21 - Update to CODATA 2018

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment

#20 - Use standard spherical harmonics sorting

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment

#20 - Use standard spherical harmonics sorting

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment

#19 - Update code documentation

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment
Labels: documentation

#18 - Pass character length in callback logger C API

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment
Labels: API

#17 - Document usage of tblite in NWChem

Issue - State: open - Opened by awvwgk almost 3 years ago - 2 comments
Labels: documentation

#16 - Update atomic charges before computing energies

Pull Request - State: closed - Opened by dmejiar almost 3 years ago - 1 comment

#15 - Print Eint instead of Edisp

Pull Request - State: closed - Opened by dmejiar almost 3 years ago - 1 comment

#14 - Implement DFTB γ-functional for electrostatics

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment

#13 - Implement solvation models

Pull Request - State: closed - Opened by awvwgk almost 3 years ago - 1 comment
Labels: enhancement

#12 - Support spin-polarization in xTB Hamiltonian

Pull Request - State: closed - Opened by awvwgk about 3 years ago

#11 - Update docs on DFTB+ integration and installation instructions

Pull Request - State: closed - Opened by awvwgk about 3 years ago
Labels: documentation

#11 - Update docs on DFTB+ integration and installation instructions

Pull Request - State: closed - Opened by awvwgk about 3 years ago
Labels: documentation

#10 - Allow adjusting of module install subdirectory

Pull Request - State: closed - Opened by awvwgk about 3 years ago

#7 - Allow setting of electronegativities in parameter file

Pull Request - State: closed - Opened by awvwgk about 3 years ago - 1 comment

#6 - Create release for 0.1.0

Issue - State: closed - Opened by awvwgk about 3 years ago - 2 comments

#5 - energy of supercell is inconsistent with converged kpoint mesh using dftb+

Issue - State: open - Opened by leifjacobson over 3 years ago - 4 comments
Labels: bug

#4 - Implement k-points sampling

Issue - State: open - Opened by leifjacobson over 3 years ago - 6 comments
Labels: enhancement

#2 - compilation failure on linux with ifort 17.0.1

Issue - State: closed - Opened by leifjacobson over 3 years ago - 1 comment
Labels: wontfix, build

GitHub / tblite/tblite issues and pull requests