|
|
af9bc4360d
|
Errors with '?'
|
2023-10-12 09:51:25 +02:00 |
|
|
|
6aeecd709b
|
Better panic messages
|
2023-10-12 09:14:51 +02:00 |
|
|
|
7e9a3077d3
|
Improved usize
|
2023-10-12 00:56:18 +02:00 |
|
|
|
b0dc33d97b
|
Improved test
|
2023-10-12 00:41:36 +02:00 |
|
|
|
05f48378d5
|
Write array of strings OK
|
2023-10-12 00:09:10 +02:00 |
|
|
|
c5f65eefe7
|
Scalars OK
|
2023-10-11 22:18:06 +02:00 |
|
|
|
0ad057f77b
|
Fixed string -> str in Jastrow
|
2023-10-11 13:08:15 +02:00 |
|
|
|
94fb57b9ea
|
Automate has functions
|
2023-10-11 11:18:13 +02:00 |
|
|
|
142757572f
|
Check consistency of versions in OCaml
|
2023-10-11 10:56:30 +02:00 |
|
|
|
59d14d0a21
|
Creating rust binding
|
2023-10-10 18:31:55 +02:00 |
|
Evgeny Posenitskiy
|
537bb19db9
|
Merge pull request #128 from kousuke-nakano/devel-#123
Update python/README.md
|
2023-09-19 14:45:24 +02:00 |
|
|
|
9fc4b1306b
|
Documentation (citation)
|
2023-09-15 16:30:00 +02:00 |
|
|
|
ecd9f466d9
|
Documentation (citation)
|
2023-09-15 16:28:35 +02:00 |
|
kousuke-nakano
|
9f010f2ea0
|
Update python/README.md
I have added a known issue and a workaround about `pip install trexio` on an ARM64 machine to python/README.md
|
2023-09-15 12:02:25 +09:00 |
|
Evgeny Posenitskiy
|
dece96c541
|
Update README.md [skip ci]
|
2023-09-09 17:21:35 +02:00 |
|
|
|
8b8d85c428
|
Improve OCaml installation
|
2023-06-21 14:56:47 +02:00 |
|
|
|
701690e415
|
Install trexio in OCaml if it is not on the system
|
2023-06-21 14:46:02 +02:00 |
|
|
|
d011447f6f
|
Merge pull request #124 from joguenzl/master
Support for numerical atomic orbitals
|
2023-06-08 17:04:53 +02:00 |
|
|
|
81818a40ab
|
Merge pull request #126 from TREX-CoE/text-fallback-python
Text fallback when building python API
|
2023-06-08 17:03:36 +02:00 |
|
Evgeny Posenitskiy
|
9d56a57d80
|
[skip ci] Remove unnecesary line from sed hacking
|
2023-06-06 10:19:40 +02:00 |
|
joguenzl
|
1faa478025
|
Rename numgrid -> nao_grid
|
2023-06-05 16:59:20 +02:00 |
|
joguenzl
|
a8fec4d6c7
|
Incorporate PR feedback
|
2023-06-05 16:21:09 +02:00 |
|
|
|
5c21fb4220
|
Fix previous commit
|
2023-06-02 19:48:41 +02:00 |
|
|
|
160d3007a1
|
Fixing #125
|
2023-06-02 19:38:07 +02:00 |
|
|
|
3b043768d8
|
Fixed tests (HDF5 instead of text)
|
2023-06-02 19:37:53 +02:00 |
|
joguenzl
|
d26d33347b
|
Merge branch 'TREX-CoE:master' into master
|
2023-06-02 15:20:45 +02:00 |
|
|
|
6a8801bd9c
|
Fix python-install
|
2023-06-02 15:14:29 +02:00 |
|
joguenzl
|
064600afcd
|
Merge branch 'TREX-CoE:master' into master
|
2023-06-02 15:12:42 +02:00 |
|
|
|
cb629ccb03
|
Fix bug in python interface for writing CI coefficients
|
2023-06-02 15:09:02 +02:00 |
|
|
|
d8a37b26bf
|
Silence dead code warnings with clang
|
2023-06-02 14:57:20 +02:00 |
|
|
|
5e87794180
|
Better search for hdf5 in python-install
|
2023-06-02 14:53:54 +02:00 |
|
|
|
7b6de725b5
|
Fixed formats in tests
|
2023-06-02 14:25:56 +02:00 |
|
|
|
9d061c6999
|
Merge pull request #122 from TREX-CoE/fix_gfortran
Fix gfortran
|
2023-06-02 14:00:12 +02:00 |
|
joguenzl
|
b2e16cea1c
|
Merge branch 'TREX-CoE:master' into master
|
2023-05-30 14:38:58 +02:00 |
|
joguenzl
|
e62dde53be
|
Expand NAO documentation
|
2023-05-30 10:24:58 +02:00 |
|
q-posev
|
836e35f8ee
|
Remove sed hacks which are no longer needed for pip install to work
|
2023-05-25 18:54:44 +02:00 |
|
q-posev
|
ec9c234add
|
Fix pip install from sdist tarball
|
2023-05-25 18:53:35 +02:00 |
|
q-posev
|
472671190c
|
Add config file for pytest
|
2023-05-25 18:52:52 +02:00 |
|
q-posev
|
326686e44c
|
Build and test Python API without HDF5 back end
|
2023-05-25 18:20:56 +02:00 |
|
q-posev
|
d1ada666c6
|
Fix bug in trexio_flush [Python API]
|
2023-05-25 18:20:00 +02:00 |
|
joguenzl
|
c5516b0afb
|
Fix upper vs. lower case
|
2023-05-25 13:01:24 +02:00 |
|
q-posev
|
ab2eee5704
|
Fix bug in tests
|
2023-05-25 12:12:53 +02:00 |
|
|
|
97b8d8db13
|
Merge branch 'master' into v2.3
|
2023-05-22 12:21:59 +02:00 |
|
|
|
7206d51760
|
Fixed tests with gfortran 4
|
2023-05-22 12:19:58 +02:00 |
|
|
|
96463a8376
|
Fixing too modern fortran test
|
2023-05-22 12:16:41 +02:00 |
|
|
|
e6b9ee62ad
|
Fixing too modern fortran test
|
2023-05-22 12:10:20 +02:00 |
|
joguenzl
|
2cb925c1f5
|
Merge branch 'master' of https://github.com/joguenzl/trexio
|
2023-05-16 14:14:55 +02:00 |
|
joguenzl
|
b7d9f32bfb
|
Change NAO 'kinetic energy' fields to 'Laplacian'
|
2023-05-16 14:13:45 +02:00 |
|
Evgeny Posenitskiy
|
b51896e885
|
Merge pull request #115 from TREX-CoE/cppcheck
Cleaning Cppcheck warnings and refactor tests
|
2023-05-14 12:42:01 +02:00 |
|
|
|
3c76adbad5
|
Improved io_dset_sparse.c test
|
2023-05-13 12:28:17 +02:00 |
|
