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TREX-CoE
/
trexio_tools
Set of tools for trexio files
BSD 3-Clause "New" or "Revised" License
18
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6
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Fix backend for orca to trexio.
#38
v1j4y
closed
3 months ago
2
Clarification on ~dim readonly~
#37
addman2
closed
5 months ago
1
Implemented a converter from a CRYSTAL23 output file to the TREX-IO format.
#36
kousuke-nakano
opened
6 months ago
1
Fixing basis_r_power
#35
scemama
closed
6 months ago
1
Convert to cartesian seams to be broken in 0.7.0
#34
addman2
closed
7 months ago
3
Add basis_r_power to orca and pyscf converters
#33
scemama
closed
7 months ago
1
Update of PySCF checkpoint files for the GitHub action
#32
kousuke-nakano
closed
7 months ago
14
PySCF to TREXIO converter is broken
#31
q-posev
closed
7 months ago
4
NAO functionality, FCIDUMP & spherical->cartesian converter
#30
joguenzl
closed
8 months ago
11
Integrals missing in the pyscf to trexio converter
#29
q-posev
opened
10 months ago
6
Orca trexio doc info
#28
v1j4y
closed
11 months ago
0
Add orca example.
#27
v1j4y
closed
11 months ago
0
Added info for ORCA in the README and help doc.
#26
v1j4y
closed
11 months ago
2
Fixed factorial2 function
#25
v1j4y
closed
11 months ago
0
Fix typo.
#24
v1j4y
closed
11 months ago
0
ORCA CI test failure
#23
q-posev
closed
11 months ago
8
Orca to trexio
#22
v1j4y
closed
11 months ago
16
Updating the doc entry for MOTYPE
#21
neelravi
closed
1 year ago
5
fix mo_coeff dimensions
#20
josuelandinez
closed
1 year ago
2
changes to read cell matrix pysc2trexio periodic systems
#19
josuelandinez
closed
1 year ago
5
Convert backend not functioning
#18
scemama
closed
11 months ago
2
Import reorganisation requires upgrade of the major version
#17
q-posev
closed
1 year ago
4
Removed two input variables
#16
kousuke-nakano
closed
1 year ago
1
Pyscf to trexio converter via `convert-from`
#15
q-posev
closed
1 year ago
7
bug in basis_nucleus_index : junk data put into hdf5
#14
neelravi
closed
1 year ago
0
keeping the full label of elements (including numbers) in the molecul…
#13
neelravi
closed
9 months ago
3
Regression tests
#12
q-posev
opened
1 year ago
0
CI for unit testing
#11
q-posev
closed
1 year ago
0
convert-to / convert-from
#10
scemama
closed
2 years ago
2
NameError: name 'run_molden' is not defined
#9
vvp-nsk
closed
2 years ago
9
Updated pyscf_to_trexio.py
#8
kousuke-nakano
closed
1 year ago
5
pyscf to trexio converter
#7
kousuke-nakano
closed
2 years ago
1
Fix check-basis and check-mos
#6
q-posev
closed
2 years ago
0
Bug: `check-basis` is using an old basis set format
#5
q-posev
closed
2 years ago
1
GAMESS truncates the digits in the output of ECP
#4
q-posev
opened
2 years ago
0
motype option specified when parsing data from gamess
#3
neelravi
closed
2 years ago
0
Make trexio-tools Python package
#2
q-posev
closed
2 years ago
0
Trex2champ converter for obtaining champ input files
#1
neelravi
closed
2 years ago
0