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0a72c3af4c
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Minor changes
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2015-06-09 11:15:56 +02:00 |
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Thomas Applencourt
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f35b20d7f4
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Fix ocaml #8
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2015-06-08 18:16:28 +02:00 |
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Thomas Applencourt
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e259962e35
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Try to debug
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2015-06-08 15:16:28 +02:00 |
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Thomas Applencourt
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e99034d3f9
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Try to merge...
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2015-06-03 14:03:11 +02:00 |
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Thomas Applencourt
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985592ad89
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Fix ocaml makefile
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2015-06-03 13:23:10 +02:00 |
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Thomas Applencourt
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1ef8ff12fd
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Corrent create_executables_list.sh path
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2015-06-03 12:03:12 +02:00 |
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Thomas Applencourt
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8bf723dcfc
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Mega cleaning.
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2015-06-02 18:17:59 +02:00 |
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Thomas Applencourt
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7396f2985f
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Modify some file
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2015-06-02 15:47:24 +02:00 |
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Thomas Applencourt
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dff2d2f8fa
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Fix for travis (add Read_compilation)
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2015-05-26 16:09:09 +02:00 |
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Thomas Applencourt
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7f6a006881
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Fix issue when needed module is empty and beter rule for ocaml
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2015-05-26 10:13:27 +02:00 |
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Thomas Applencourt
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47b8ca4873
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Ninja work now /tmp/ninja/ninja -v -d explain build_all_binary!
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2015-05-25 18:40:20 +02:00 |
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e50e967018
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Added Davidson in MRCC
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2015-05-21 10:15:13 +02:00 |
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92209e7df9
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-p option for pseudos OK
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2015-05-04 20:23:06 +02:00 |
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8fab38fcc0
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InteRgrals corrected
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2015-05-04 20:19:59 +02:00 |
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Thomas Applencourt
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1a9ced8f25
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Merge with ao_normalized_ordered_....
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2015-05-04 19:05:28 +02:00 |
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Thomas Applencourt
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ae4bc3d71b
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Don't use pseudo by default
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2015-05-02 15:14:50 +02:00 |
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Thomas Applencourt
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cdc9f46428
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Suport pseudo in qp_create
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2015-05-02 14:50:23 +02:00 |
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Thomas Applencourt
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af52b1c4c3
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Fix merge issue
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2015-05-01 10:37:05 +02:00 |
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Thomas Applencourt
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281dd89c25
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Move create script into create folder
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2015-04-30 14:10:41 +02:00 |
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14d59648af
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Changed ao_coef to ao_coef_normalized_ordered
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2015-04-25 01:10:02 +02:00 |
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Thomas Applencourt
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2090015c61
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Merge pull request #10 from TApplencourt/master
Merge with master
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2015-04-21 18:00:32 +02:00 |
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Thomas Applencourt
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bf997c5583
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Add all the mising file...
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2015-04-20 18:42:52 +02:00 |
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Thomas Applencourt
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3b59fca0c7
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Add EZFIO.cfg in determinants
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2015-04-20 15:20:38 +02:00 |
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Thomas Applencourt
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70de4546b8
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Merge pull request #8 from TApplencourt/master
Merge
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2015-04-13 13:44:22 +02:00 |
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Thomas Applencourt
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e740bfa8bc
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Fixing .gitignore
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2015-04-13 13:19:54 +02:00 |
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Thomas Applencourt
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6958490a02
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Merge
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2015-04-10 18:10:03 +02:00 |
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Thomas Applencourt
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1abca0aa68
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Trying to merge
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2015-04-10 18:05:47 +02:00 |
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9b2324ae51
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Solved problem with lowercases
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2015-04-07 10:17:38 +02:00 |
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Thomas Applencourt
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e5c2d5ee65
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add michel routine
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2015-04-03 13:34:27 +02:00 |
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Thomas Applencourt
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11c0013992
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Autobuild qp_edit.ml
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2015-04-02 14:46:24 +02:00 |
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Thomas Applencourt
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88db8c9ae6
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Add new type Disk_access (Read Write None)
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2015-04-01 14:14:01 +02:00 |
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Thomas Applencourt
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2c0480fcd8
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Ocaml generator need l_ezfio_name and not l_provider
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2015-03-31 11:14:45 +02:00 |
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Thomas Applencourt
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951a4e35e0
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CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module
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2015-03-31 09:33:16 +02:00 |
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Thomas Applencourt
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e9665c276c
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Add cisd_sc2_selected to qp_edit
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2015-03-30 17:56:17 +02:00 |
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Thomas Applencourt
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ed0aaefbea
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Merge pull request #3 from LCPQ/master
Merge
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2015-03-30 12:13:02 +02:00 |
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Thomas Applencourt
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53f473cfae
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Add EZFIO.cfg to Hartree_fock
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2015-03-30 11:17:09 +02:00 |
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Thomas Applencourt
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1cb8a7bdd9
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Remove
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2015-03-30 10:48:52 +02:00 |
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Thomas Applencourt
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94b0209b01
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I guess with Input_full_ci is beter...
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2015-03-30 10:38:13 +02:00 |
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Thomas Applencourt
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fe93782666
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ei_handler write Input_full_ci.ml
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2015-03-27 16:12:47 +01:00 |
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ad3a1792a5
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Corrected SegFault with ifort
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2015-03-26 23:38:40 +01:00 |
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Thomas Applencourt
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94e06e2a5b
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Ocaml default on multiple files
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2015-03-26 18:24:40 +01:00 |
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ded78166db
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Corrected ocaml makefile
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2015-03-26 02:03:01 +01:00 |
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a500848a8b
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Improved Ocaml makefile
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2015-03-26 01:35:50 +01:00 |
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a6367d4b57
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Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
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2015-03-24 19:52:01 +01:00 |
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a094629601
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Added Huckel guess and fixed compatibility with new EMSL
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2015-03-20 11:34:24 +01:00 |
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b358afb610
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Changed bitmask_reference to bitmask_cas
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2015-03-02 12:06:31 +01:00 |
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e37bc2c15f
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Added -c option in qp_edit to only check input.
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2015-02-23 14:26:12 +01:00 |
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b7beac4557
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Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2)
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2015-02-23 12:37:43 +01:00 |
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3530cb67d1
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Bug when saving excited states solevd
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2015-02-12 16:36:41 +01:00 |
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1307a21dae
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Bug in EMSL interface corrected
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2015-01-23 16:53:06 +01:00 |
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