14 Commits

Author	SHA1	Message	Date
Anthony Scemama	de9ad72f8b	Bug in molecule creation corrected	2014-10-24 12:43:23 +02:00
Anthony Scemama	5bbdbb6ec5	Improved setup scripts to auto-install curl and m4	2014-10-23 22:40:21 +02:00
Anthony Scemama	72e59ec688	Improved makefile	2014-10-10 00:33:32 +02:00
Anthony Scemama	e7b81a11de	Added qp_print.ml	2014-10-07 19:33:11 +02:00
Anthony Scemama	287a2b1ef3	Added ocaml/opam install in setup_environment.sh	2014-10-07 14:45:44 +02:00
Anthony Scemama	0fb8c3b7ae	xyz to ezfio works	2014-09-18 17:01:43 +02:00
Anthony Scemama	ad9107ec85	Working on the basis set in xyz->ezfio	2014-09-17 23:47:13 +02:00
Anthony Scemama	a4688e7500	Bitmasks OK	2014-09-17 00:39:21 +02:00
Anthony Scemama	5deb211473	Renaming of ocaml modules with capital letters	2014-09-16 23:17:22 +02:00
Anthony Scemama	cb509d2d93	Changing qp_set_mo_class.ml. Not finished yet	2014-09-16 18:58:42 +02:00
Anthony Scemama	19fbdd88c6	Added set_mo_class ocaml script	2014-08-26 15:31:16 +02:00
Anthony Scemama	caafe823be	Added Molecule.of_xyz_file	2014-08-26 14:39:23 +02:00
Anthony Scemama	9bffc0883b	Added molecule in ocaml	2014-08-24 20:00:26 +02:00
Anthony Scemama	256efa75b8	Added GTOs in Ocaml	2014-08-13 17:54:32 +02:00