TREX-CoE/trexio issues and pull requests

#166 - Solid harmonics

Pull Request - State: closed - Opened by scemama about 1 month ago

#165 - Build and test new wheels (Python 3.10+ and manylinux tag 2.28 instead of 2.24)

Pull Request - State: closed - Opened by q-posev 3 months ago

#165 - Build and test new wheels (Python 3.10+ and manylinux tag 2.28 instead of 2.24)

Pull Request - State: closed - Opened by q-posev 3 months ago

#164 - Update prepare_python.sh

Pull Request - State: closed - Opened by scemama 5 months ago

#163 - Python TREXIO HDF5

Issue - State: closed - Opened by scemama 5 months ago - 4 comments
Labels: enhancement

#162 - Test numpy 2.0

Pull Request - State: closed - Opened by q-posev 5 months ago - 1 comment

#161 - Test TREXIO Python API with Numpy 2.0

Issue - State: closed - Opened by q-posev 5 months ago
Labels: good first issue

#160 - Installation on aarch64 (13.2.1 and M2)

Issue - State: closed - Opened by v1j4y 5 months ago - 3 comments

#160 - Installation on aarch64 (13.2.1 and M2)

Issue - State: closed - Opened by v1j4y 5 months ago - 3 comments

#159 - Partial ECPs

Issue - State: closed - Opened by stefabat 6 months ago - 3 comments

#157 - Generally contracted basis sets and number of primitives

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

#156 - Fortran interface to write reciprocal lattice vectors is broken

Issue - State: closed - Opened by stefabat 6 months ago - 4 comments

#155 - Static and dynamic library compilation with cmake result in static library only

Issue - State: closed - Opened by stefabat 6 months ago - 7 comments

#148 - Add oscillating orbitals

Pull Request - State: closed - Opened by AbdAmmar 6 months ago

#147 - Improved modern fortran compliance

Pull Request - State: closed - Opened by scemama 6 months ago - 4 comments

#146 - Import only used variables and procedures

Issue - State: closed - Opened by stefabat 6 months ago - 4 comments
Labels: enhancement

#145 - Fix interface return type and remove unused dummy argument

Pull Request - State: closed - Opened by stefabat 6 months ago - 2 comments

#144 - Name convention for trexio_open

Issue - State: closed - Opened by stefabat 7 months ago - 6 comments

#143 - Added both row-major and column-major representations in documentation.

Pull Request - State: closed - Opened by scemama 8 months ago - 2 comments

#142 - MO-coefficients get mangled when written and read again

Issue - State: closed - Opened by eljost 8 months ago - 2 comments

#141 - Adding new error msg for hf5

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

#140 - Fix errors in latex formating of equations in Numerical orbitals

Pull Request - State: closed - Opened by addman2 8 months ago

#139 - Added 1e and 2e transition density matrices for GammCor

Pull Request - State: closed - Opened by scemama 9 months ago

#138 - Added kpoint to MO group

Pull Request - State: closed - Opened by scemama 9 months ago - 3 comments

#137 - First try macos-arm64

Pull Request - State: closed - Opened by q-posev 11 months ago - 2 comments

#136 - Readme

Pull Request - State: closed - Opened by scemama 11 months ago - 2 comments

#135 - Bump numpy requirements

Pull Request - State: closed - Opened by q-posev 11 months ago - 1 comment

#134 - Updated readme

Pull Request - State: closed - Opened by scemama 12 months ago - 2 comments

#133 - CMake compilation as a subdirectory

Pull Request - State: closed - Opened by joguenzl 12 months ago - 4 comments

#132 - MacOS ARM64 runners

Issue - State: closed - Opened by q-posev about 1 year ago - 4 comments
Labels: enhancement

#131 - Add the ability to read arbitrary hyper-rectangles of dense arrays

Issue - State: closed - Opened by wavefunction91 about 1 year ago

#130 - `TREXIO` group indirection in HDF5 backend

Issue - State: closed - Opened by wavefunction91 about 1 year ago - 1 comment

#129 - Rust interface

Pull Request - State: closed - Opened by scemama about 1 year ago - 4 comments

#128 - Update python/README.md

Pull Request - State: closed - Opened by kousuke-nakano about 1 year ago - 1 comment
Labels: documentation

#127 - Multidimensional lists not flatten correctly in Python front end

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

#126 - Text fallback when building python API

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

#125 - trexio --without-hdf5 needs hdf5

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

#124 - Support for numerical atomic orbitals

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

#123 - pip installation without HDF5 installed.

Issue - State: closed - Opened by scemama over 1 year ago - 12 comments
Labels: enhancement

#122 - Fix gfortran

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

#121 - Fixed Fortran tests with gfortran 4

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

#120 - Versioning of python packages

Issue - State: closed - Opened by scemama over 1 year ago - 2 comments
Labels: enhancement

#119 - Improvement on state

Pull Request - State: closed - Opened by scemama over 1 year ago - 4 comments

#118 - Fix nohdf5

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

#117 - Add external group (generic I/O of arrays beyond the trexio format)

Pull Request - State: open - Opened by q-posev over 1 year ago - 2 comments

#116 - Loss of precision in Python

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

#115 - Cleaning Cppcheck warnings and refactor tests

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

#114 - Reducing scope of variables

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

#113 - made unique_rank a preprocessor variable

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

#112 - External group

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

#111 - pkg-config is broken after HDF5 detection rewriting

Issue - State: closed - Opened by q-posev almost 2 years ago
Labels: bug

#110 - Removed dependency on hdf5_hl library

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

#109 - Introduced phase change

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

#108 - Jastrow mu

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

#107 - Added trexio_cp

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

#106 - Amplitudes

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

#105 - Fixed dimensions

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

#104 - Added Cholesky decomposition of ERI and RDM

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

#103 - Fix Fortran interface on 32-bit archs

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

#102 - Still reachable memory reported by Valgrind

Issue - State: closed - Opened by q-posev about 2 years ago
Labels: wontfix

#101 - Float buffered, stateless formatting and flexible sparse compression

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

#100 - Update Debian files

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

#99 - Add grid group

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

#98 - Jastrow

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

#97 - Added CSF group

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

#96 - Add UHF possibility

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

#95 - Add trexio_has_group functionality

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

#94 - Does the TREXIO format support Cartesian contaminants?

Issue - State: closed - Opened by Jellby over 2 years ago - 3 comments

#93 - verbose error reporting

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

#92 - Add ingredients for periodic calculations

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

#91 - Add I/O for determinants

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

#90 - Warnings when compiling

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

#89 - Electron coordinates

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

#88 - Broken backwards compatibility

Issue - State: closed - Opened by q-posev over 2 years ago - 1 comment

#87 - Add a hdf5 <-> text converter

Issue - State: closed - Opened by krahmouasy over 2 years ago - 1 comment

#86 - Pseudo

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