|
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 |
|