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TREX-CoE
/
trexio
TREX I/O library
https://trex-coe.github.io/trexio/
BSD 3-Clause "New" or "Revised" License
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Reducing scope of variables
#114
scemama
closed
1 year ago
0
made unique_rank a preprocessor variable
#113
scemama
closed
1 year ago
1
External group
#112
scemama
closed
6 months ago
2
pkg-config is broken after HDF5 detection rewriting
#111
q-posev
closed
1 year ago
0
Removed dependency on hdf5_hl library
#110
scemama
closed
1 year ago
2
Introduced phase change
#109
scemama
closed
1 year ago
0
Jastrow mu
#108
scemama
closed
1 year ago
1
Added trexio_cp
#107
scemama
closed
1 year ago
0
Amplitudes
#106
scemama
closed
1 year ago
1
Fixed dimensions
#105
scemama
closed
2 years ago
0
Added Cholesky decomposition of ERI and RDM
#104
scemama
closed
2 years ago
0
Fix Fortran interface on 32-bit archs
#103
q-posev
closed
2 years ago
0
Still reachable memory reported by Valgrind
#102
q-posev
closed
1 year ago
0
Float buffered, stateless formatting and flexible sparse compression
#101
q-posev
closed
2 years ago
2
Update Debian files
#100
q-posev
closed
2 years ago
0
Add grid group
#99
q-posev
closed
1 year ago
0
Jastrow
#98
scemama
closed
1 year ago
3
Added CSF group
#97
scemama
closed
2 years ago
3
Add UHF possibility
#96
scemama
closed
2 years ago
1
Add trexio_has_group functionality
#95
q-posev
closed
2 years ago
0
Does the TREXIO format support Cartesian contaminants?
#94
Jellby
closed
2 years ago
3
verbose error reporting
#93
neelravi
closed
2 years ago
2
Add ingredients for periodic calculations
#92
q-posev
closed
2 years ago
0
Add I/O for determinants
#91
q-posev
closed
2 years ago
1
Warnings when compiling
#90
scemama
closed
2 years ago
0
Electron coordinates
#89
scemama
closed
2 years ago
0
Broken backwards compatibility
#88
q-posev
closed
2 years ago
1
Add a hdf5 <-> text converter
#87
krahmouasy
closed
2 years ago
1
Pseudo
#86
scemama
closed
2 years ago
0
Include support for Slater type AOs
#85
v1j4y
closed
1 year ago
1
Debian packaging
#84
q-posev
closed
2 years ago
0
Symmetry in indices of sparse data
#83
scemama
closed
6 months ago
2
refactor `trexio_text_read_group` set of functions to read data in an arbitrary order
#82
q-posev
closed
2 years ago
0
Backwards incompatibility of `TREXIO_TEXT` back end
#81
q-posev
closed
2 years ago
0
Add auto backend
#80
q-posev
closed
2 years ago
2
Add unsafe open mode
#79
q-posev
closed
2 years ago
0
Add trexio_info function
#78
q-posev
closed
2 years ago
0
Using ISO_C_BINDING types in trexio_f.f90
#77
scemama
closed
2 years ago
2
Using iso_fortran_env
#76
scemama
closed
2 years ago
1
Add inquire functionality
#75
q-posev
closed
2 years ago
0
Build fixes
#74
plopezrios
closed
2 years ago
13
Co-existing HDF5 (serial and parallel) + PKG_CHECK_MODULES issue
#73
v1j4y
closed
2 years ago
2
Automate build and upload of CPython wheels
#72
q-posev
closed
2 years ago
0
Add Python API for sparse datasets
#71
q-posev
closed
2 years ago
0
Add sparse datasets
#70
q-posev
closed
2 years ago
0
Cmake and guix
#69
q-posev
closed
3 years ago
0
Impossible to disable maintainer mode
#68
scemama
closed
2 years ago
0
Compilation without HDF5
#67
q-posev
closed
3 years ago
0
Automatic maintainer mode
#66
scemama
closed
3 years ago
0
FIX: data format in the basis group consistent with ECP
#65
q-posev
closed
3 years ago
0
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