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TREX-CoE
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trexio
TREX I/O library
https://trex-coe.github.io/trexio/
BSD 3-Clause "New" or "Revised" License
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Representation of text backend
#170
scemama
closed
2 weeks ago
5
Debug flags
#169
scemama
opened
2 weeks ago
0
Fix text backend for determinants + check consistency of determinants
#168
scemama
opened
3 weeks ago
14
Example for determinants
#167
scemama
opened
3 weeks ago
12
Solid harmonics
#166
scemama
closed
1 month ago
0
Build and test new wheels (Python 3.10+ and manylinux tag 2.28 instead of 2.24)
#165
q-posev
closed
3 months ago
0
Update prepare_python.sh
#164
scemama
closed
3 months ago
0
Python TREXIO HDF5
#163
scemama
closed
5 months ago
4
Test numpy 2.0
#162
q-posev
closed
5 months ago
1
Test TREXIO Python API with Numpy 2.0
#161
q-posev
closed
5 months ago
0
Installation on aarch64 (13.2.1 and M2)
#160
v1j4y
closed
5 months ago
3
Partial ECPs
#159
stefabat
closed
6 months ago
3
Generally contracted basis sets and number of primitives
#157
stefabat
closed
6 months ago
1
Fortran interface to write reciprocal lattice vectors is broken
#156
stefabat
closed
6 months ago
4
Static and dynamic library compilation with cmake result in static library only
#155
stefabat
closed
6 months ago
7
Add oscillating orbitals
#148
AbdAmmar
closed
6 months ago
0
Improved modern fortran compliance
#147
scemama
closed
6 months ago
4
Import only used variables and procedures
#146
stefabat
closed
6 months ago
4
Fix interface return type and remove unused dummy argument
#145
stefabat
closed
6 months ago
2
Name convention for trexio_open
#144
stefabat
closed
6 months ago
6
Added both row-major and column-major representations in documentation.
#143
scemama
closed
8 months ago
2
MO-coefficients get mangled when written and read again
#142
eljost
closed
8 months ago
2
Adding new error msg for hf5
#141
justemax
closed
8 months ago
0
Fix errors in latex formating of equations in Numerical orbitals
#140
addman2
closed
8 months ago
0
Added 1e and 2e transition density matrices for GammCor
#139
scemama
closed
9 months ago
0
Added kpoint to MO group
#138
scemama
closed
6 months ago
3
First try macos-arm64
#137
q-posev
closed
5 months ago
2
Readme
#136
scemama
closed
10 months ago
2
Bump numpy requirements
#135
q-posev
closed
11 months ago
1
Updated readme
#134
scemama
closed
11 months ago
2
CMake compilation as a subdirectory
#133
joguenzl
closed
11 months ago
4
MacOS ARM64 runners
#132
q-posev
closed
5 months ago
4
Add the ability to read arbitrary hyper-rectangles of dense arrays
#131
wavefunction91
closed
6 months ago
0
`TREXIO` group indirection in HDF5 backend
#130
wavefunction91
closed
6 months ago
1
Rust interface
#129
scemama
closed
1 year ago
4
Update python/README.md
#128
kousuke-nakano
closed
1 year ago
1
Multidimensional lists not flatten correctly in Python front end
#127
q-posev
closed
1 year ago
3
Text fallback when building python API
#126
q-posev
closed
1 year ago
1
trexio --without-hdf5 needs hdf5
#125
scemama
closed
1 year ago
3
Support for numerical atomic orbitals
#124
scemama
closed
1 year ago
0
pip installation without HDF5 installed.
#123
scemama
closed
1 year ago
12
Fix gfortran
#122
scemama
closed
1 year ago
0
Fixed Fortran tests with gfortran 4
#121
scemama
closed
1 year ago
0
Versioning of python packages
#120
scemama
closed
1 year ago
2
Improvement on state
#119
scemama
closed
1 year ago
4
Fix nohdf5
#118
scemama
closed
1 year ago
1
Add external group (generic I/O of arrays beyond the trexio format)
#117
q-posev
opened
1 year ago
2
Loss of precision in Python
#116
scemama
closed
1 year ago
3
Cleaning Cppcheck warnings and refactor tests
#115
scemama
closed
1 year ago
7
Reducing scope of variables
#114
scemama
closed
1 year ago
0
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