Thomas Applencourt
|
47b8ca4873
|
Ninja work now /tmp/ninja/ninja -v -d explain build_all_binary!
|
2015-05-25 18:40:20 +02:00 |
|
Thomas Applencourt
|
281dd89c25
|
Move create script into create folder
|
2015-04-30 14:10:41 +02:00 |
|
Thomas Applencourt
|
e740bfa8bc
|
Fixing .gitignore
|
2015-04-13 13:19:54 +02:00 |
|
|
|
ad3a1792a5
|
Corrected SegFault with ifort
|
2015-03-26 23:38:40 +01:00 |
|
|
|
ded78166db
|
Corrected ocaml makefile
|
2015-03-26 02:03:01 +01:00 |
|
|
|
a500848a8b
|
Improved Ocaml makefile
|
2015-03-26 01:35:50 +01:00 |
|
|
|
a6367d4b57
|
Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
|
2015-03-24 19:52:01 +01:00 |
|
|
|
9676f62674
|
A lot of cleaning. Removed CIS_dressed.
|
2015-01-15 14:00:00 +01:00 |
|
|
|
2365aeb4da
|
save energy in ezfio
|
2015-01-06 19:12:17 +01:00 |
|
|
|
be4baee2e8
|
Now ocaml compiles again
|
2014-11-12 21:58:13 +01:00 |
|
|
|
a700718078
|
qp_edit fails better
|
2014-11-12 17:17:44 +01:00 |
|
|
|
57b3a7702b
|
Determinants are read from rst file
|
2014-11-03 15:37:02 +01:00 |
|
|
|
523793d39f
|
If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
|
2014-10-27 22:08:45 +01:00 |
|
|
|
dbe4ecee18
|
Prepare for documentation
|
2014-10-27 01:23:04 +01:00 |
|
|
|
ff30a9d501
|
Cleaning
|
2014-10-27 01:14:18 +01:00 |
|
|
|
0a9de3c23a
|
Added s-expressions (sexplib)
|
2014-10-25 21:24:21 +02:00 |
|
|
|
de9ad72f8b
|
Bug in molecule creation corrected
|
2014-10-24 12:43:23 +02:00 |
|
|
|
5bbdbb6ec5
|
Improved setup scripts to auto-install curl and m4
|
2014-10-23 22:40:21 +02:00 |
|
|
|
72e59ec688
|
Improved makefile
|
2014-10-10 00:33:32 +02:00 |
|
|
|
e7b81a11de
|
Added qp_print.ml
|
2014-10-07 19:33:11 +02:00 |
|
|
|
287a2b1ef3
|
Added ocaml/opam install in setup_environment.sh
|
2014-10-07 14:45:44 +02:00 |
|
|
|
0fb8c3b7ae
|
xyz to ezfio works
|
2014-09-18 17:01:43 +02:00 |
|
|
|
ad9107ec85
|
Working on the basis set in xyz->ezfio
|
2014-09-17 23:47:13 +02:00 |
|
|
|
a4688e7500
|
Bitmasks OK
|
2014-09-17 00:39:21 +02:00 |
|
|
|
5deb211473
|
Renaming of ocaml modules with capital letters
|
2014-09-16 23:17:22 +02:00 |
|
|
|
cb509d2d93
|
Changing qp_set_mo_class.ml. Not finished yet
|
2014-09-16 18:58:42 +02:00 |
|
|
|
19fbdd88c6
|
Added set_mo_class ocaml script
|
2014-08-26 15:31:16 +02:00 |
|
|
|
caafe823be
|
Added Molecule.of_xyz_file
|
2014-08-26 14:39:23 +02:00 |
|
|
|
9bffc0883b
|
Added molecule in ocaml
|
2014-08-24 20:00:26 +02:00 |
|
|
|
256efa75b8
|
Added GTOs in Ocaml
|
2014-08-13 17:54:32 +02:00 |
|
