LCPQ
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quantum_package
mirror of https://github.com/LCPQ/quantum_package
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46 Commits

Author SHA1 Message Date
Anthony Scemama 7ebc2ac896
Fixed last merge (#217) 
* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI
 2017-12-19 13:48:21 +01:00
Anthony Scemama 8523096a90 Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Anthony Scemama bfdda0b08a Added OcamlLex parser for messages 2017-02-27 19:24:19 +01:00
Anthony Scemama 0112cf20f3 automatic make -C ocaml 2016-09-23 09:38:20 +02:00
Anthony Scemama 4696e3d5a9 Pseudo in OCaml 2016-01-25 15:44:15 +01:00
Anthony Scemama 88205e0b25 Added Git.ml generation in ocaml 2015-12-08 11:39:24 +01:00
Anthony Scemama efe8cbe28d Sort gitignore in ocaml 2015-10-17 15:54:29 +02:00
Thomas Applencourt 0cf1ccf74e Fixe makefile for the ocaml to always update executable list 2015-07-02 10:08:04 +02:00
Anthony Scemama 96a16cc46e Little changes 2015-06-11 16:25:35 +02:00
Thomas Applencourt f35b20d7f4 Fix ocaml #8 2015-06-08 18:16:28 +02:00
Thomas Applencourt e259962e35 Try to debug 2015-06-08 15:16:28 +02:00
Thomas Applencourt 985592ad89 Fix ocaml makefile 2015-06-03 13:23:10 +02:00
Thomas Applencourt 1ef8ff12fd Corrent create_executables_list.sh path 2015-06-03 12:03:12 +02:00
Thomas Applencourt 7396f2985f Modify some file 2015-06-02 15:47:24 +02:00
Thomas Applencourt dff2d2f8fa Fix for travis (add Read_compilation) 2015-05-26 16:09:09 +02:00
Thomas Applencourt 7f6a006881 Fix issue when needed module is empty and beter rule for ocaml 2015-05-26 10:13:27 +02:00
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
Anthony Scemama ad3a1792a5 Corrected SegFault with ifort 2015-03-26 23:38:40 +01:00
Anthony Scemama ded78166db Corrected ocaml makefile 2015-03-26 02:03:01 +01:00
Anthony Scemama a500848a8b Improved Ocaml makefile 2015-03-26 01:35:50 +01:00
Anthony Scemama a6367d4b57 Introduce ezfio_interface.py and EZFIO.cfg in Full_CI 2015-03-24 19:52:01 +01:00
Anthony Scemama 9676f62674 A lot of cleaning. Removed CIS_dressed. 2015-01-15 14:00:00 +01:00
Anthony Scemama 2365aeb4da save energy in ezfio 2015-01-06 19:12:17 +01:00
Anthony Scemama be4baee2e8 Now ocaml compiles again 2014-11-12 21:58:13 +01:00
Anthony Scemama a700718078 qp_edit fails better 2014-11-12 17:17:44 +01:00
Anthony Scemama 57b3a7702b Determinants are read from rst file 2014-11-03 15:37:02 +01:00
Anthony Scemama 523793d39f If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir 2014-10-27 22:08:45 +01:00
Anthony Scemama dbe4ecee18 Prepare for documentation 2014-10-27 01:23:04 +01:00
Anthony Scemama ff30a9d501 Cleaning 2014-10-27 01:14:18 +01:00
Anthony Scemama 0a9de3c23a Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
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