0c18b60f1d
Merge pull request #104 from TREX-CoE/gammcor
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Added Cholesky decomposition of ERI and RDM
2022-12-01 19:15:58 +01:00
062ce5f113
Fixing MacOS in CI
2022-12-01 18:12:55 +01:00
da19ae17de
Fixing CI
2022-12-01 18:11:02 +01:00
bb2f3d3938
Fix CI
2022-12-01 17:53:45 +01:00
22af8fd905
Fix CI
2022-12-01 17:38:14 +01:00
98bb2d6b4f
Added Integrals and renamed functions
2022-12-01 17:27:36 +01:00
71604e1d16
Added Cholesky-decomposed 2RDM
2022-11-30 17:18:36 +01:00
9348c1876b
Typo
2022-11-18 11:03:18 +01:00
3b8a0d64e3
Added r_power for Slater integrals
2022-10-29 17:21:55 +02:00
5b5c31437f
White spaces
2022-10-29 16:24:34 +02:00
813577e4a6
Update ChangeLog
2022-10-07 14:57:28 +02:00
f4c51e8c1f
Switch from get/set_state to new read/write_state_id
2022-10-07 14:54:37 +02:00
Evgeny Posenitskiy
d4ffa5f1f7
Merge pull request #103 from TREX-CoE/fix-32bit-archs
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Fix Fortran interface on 32-bit archs
2022-10-07 11:46:00 +02:00
01af80315d
Fix Fortran interface on 32-bit archs
2022-10-07 11:37:11 +02:00
Evgeny Posenitskiy
65269c6e69
Merge pull request #101 from TREX-CoE/float-buffered
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Float buffered, stateless formatting and flexible sparse compression
2022-10-06 15:34:45 +02:00
e84ff0ee3c
Revert "Try ppc64 emulator"
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This reverts commit 66c13f1070
2022-10-04 17:28:43 +02:00
Evgeny Posenitskiy
66c13f1070
Try ppc64 emulator
2022-10-04 17:13:26 +02:00
cb7956ef83
Rename datatype buffer -> buffered
2022-10-04 15:56:19 +02:00
7b95a0195a
Add current_label and file_name attributed to state group
2022-10-04 15:50:33 +02:00
62a2b2bb74
Fix pre_close test
2022-10-04 15:42:23 +02:00
9cbc162b47
Safer output cleaning for TREXIO_TEXT unit tests
2022-09-30 12:22:24 +02:00
bdf770d617
Fix Python tests and static checker warnings
2022-09-28 12:48:18 +02:00
b36b63347f
Refactor to allow arbitrary dimensions of sparse datasets
2022-09-28 12:17:54 +02:00
99d0ef70bd
Remove excited state switch for I/O and add state_id
2022-09-28 10:22:56 +02:00
6ba8c5ddc3
Buffered floats v1: determinant tests pass
2022-09-27 19:56:09 +02:00
Evgeny Posenitskiy
34629c7d97
Update Debian files ( #100 )
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* Change debian files to avoid conflicts when packaging
2022-09-27 13:54:54 +02:00
5b5730ed81
Do not rely on the .git folder for TREXIO_DEVEL setup
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This poses issues when packaging for Guix and Debian
2022-09-26 17:06:04 +02:00
d060acdd8e
Add grid group
2022-09-20 14:40:31 +02:00
0e961123d4
Update ChangeLog
2022-09-13 11:30:13 +02:00
7fc4465d33
Add functions to force flushing of data buffers
2022-09-13 11:29:59 +02:00
bbb9bcb085
Fix Makefile after introduction of HAVE_FORTRAN
2022-09-10 21:16:43 +02:00
cb073ddac4
Merge pull request #97 from TREX-CoE/csf
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Added CSF group
2022-09-06 17:29:37 +02:00
41c8d1ad27
Merge branch 'master' into csf
2022-09-06 17:27:50 +02:00
560f1880ee
Fixed 'warning: The macro AC_HAVE_LIBRARY is obsolete.'
2022-09-06 17:25:57 +02:00
cd48a74fd7
Fixed 'warning: cannot check for file existence when cross compiling'
2022-09-06 17:19:38 +02:00
1fde6f9aa1
Optionally disable the Fortran tests in the user mode
2022-09-06 11:52:36 +02:00
c0879ad974
Add Guix manifest to the distribution
2022-07-28 14:14:42 +02:00
46385517e1
Add instructions for Spack users
2022-07-28 13:48:56 +02:00
659110aa38
Minor fix to indicate that trexio is a custom module
2022-07-28 13:48:39 +02:00
83a5308086
Adapt the description [Guix]
2022-07-26 16:46:18 +02:00
351c2bcffa
Update manifest to link against any HDF5
2022-07-26 15:54:33 +02:00
91defb120f
Add instructions for Guix users
2022-07-26 14:05:55 +02:00
25517f3f77
Update the Guix manifest file for trexio package
2022-07-26 14:05:30 +02:00
Evgeny Posenitskiy
43bb57de59
Fix line truncation
2022-07-12 19:35:15 +02:00
2ed5251004
Update ChangeLog
2022-07-12 17:59:45 +02:00
755e94afab
Add tests for to_bitfield_list conversion
2022-07-12 17:21:53 +02:00
af828ea6cd
Implement trexio_to_bitfield_list functions in all APIs
2022-07-12 17:21:08 +02:00
e8dffaac15
Manually append -fPIC flag
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This solves issues with some compilers, e.g. Intel ones, which fail to resolve some linking symbols when configured in a simple manner (./configure CC=icc FC=ifort)
2022-07-12 17:07:38 +02:00
8428a0ab0f
Fix compiler warning during strncpy
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The size of 32 correspond to previously allocated block of memory and SHOULD be adapted accordingly
2022-07-11 16:36:58 +02:00
b656b13cc6
More portable directory macros
2022-07-11 16:28:46 +02:00
