Thomas Applencourt
|
9131c261f1
|
rename run_Makefile_global.sh => check_src.sh
|
2015-05-13 11:18:11 +02:00 |
|
Thomas Applencourt
|
5e841bcf5c
|
Remove run_test.py
|
2015-05-13 10:57:46 +02:00 |
|
Thomas Applencourt
|
d2fdcff2b4
|
Remove follow_output.py
|
2015-05-13 10:56:42 +02:00 |
|
Thomas Applencourt
|
fd7e294015
|
Remove ezfio_with_default.py
|
2015-05-13 10:56:28 +02:00 |
|
Thomas Applencourt
|
93b4d0c1bf
|
Update qp_convert_ezfio
|
2015-05-12 11:32:20 +02:00 |
|
Thomas Applencourt
|
f628bdee18
|
Rename MonoInts into Integrals_Monoelec
|
2015-05-12 11:05:07 +02:00 |
|
Thomas Applencourt
|
1a634b4ed2
|
Change image name, add image in README.rst, and add Graphviz in dependancy
|
2015-05-12 10:39:49 +02:00 |
|
Thomas Applencourt
|
5777753d6b
|
Add all.png to git
|
2015-05-12 10:05:20 +02:00 |
|
|
|
e438d8582b
|
Removed Output module
|
2015-05-11 19:41:56 +02:00 |
|
|
|
0c9d9b50dd
|
Move do_pseudo
|
2015-05-11 15:50:39 +02:00 |
|
Thomas Applencourt
|
4a45182ff7
|
Put pseudo in pseudo and add suport for SIZE un ezfio.cfg
|
2015-05-11 14:40:55 +02:00 |
|
Thomas Applencourt
|
8dc7ea8481
|
Touch EZFIO.cfg and ezfio.config when make veryclean for forcing the recompilation of the EZFIO
|
2015-05-05 11:31:05 +02:00 |
|
Thomas Applencourt
|
7ccfee69a5
|
Add qp_utils.py for cache decorator, remove pickl in ei_handler.py
|
2015-05-05 11:05:27 +02:00 |
|
|
|
8fab38fcc0
|
InteRgrals corrected
|
2015-05-04 20:19:59 +02:00 |
|
|
|
3b30e4fa4a
|
Fixed PATH error
|
2015-05-04 19:44:09 +02:00 |
|
|
|
ac285a09d9
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2015-05-04 19:24:25 +02:00 |
|
Thomas Applencourt
|
d916fb0b1b
|
Fix NEEDED_MODULE and qp_create_module
|
2015-05-04 17:30:48 +02:00 |
|
Thomas Applencourt
|
c283e6b688
|
Change create_module.sh into qp_create_module.sh and so on
|
2015-05-04 16:03:38 +02:00 |
|
Thomas Applencourt
|
df086e5edd
|
Remove check_dependencies.sh, is no handle by module_handler.py
|
2015-05-04 15:53:42 +02:00 |
|
|
|
b2a6161083
|
No more SVD in spindeterminants
|
2015-05-04 15:20:14 +02:00 |
|
Thomas Applencourt
|
fdc415b4a2
|
Rename only_children... into module_handler.py
|
2015-05-04 15:03:53 +02:00 |
|
Thomas Applencourt
|
0199fc1374
|
Add error message to only_children_to...
|
2015-05-04 14:44:30 +02:00 |
|
Thomas Applencourt
|
30ba1fb5c4
|
Add dot file to only_children_to_all_genealogy.py
|
2015-05-04 12:30:31 +02:00 |
|
Thomas Applencourt
|
6316d5a1fd
|
Cleaning only_children_to_all_genealogy.py
|
2015-05-04 10:30:22 +02:00 |
|
Thomas Applencourt
|
cdc9f46428
|
Suport pseudo in qp_create
|
2015-05-02 14:50:23 +02:00 |
|
Thomas Applencourt
|
f17cccf38e
|
Suport pseudo in qp_create
|
2015-05-02 13:43:59 +02:00 |
|
Thomas Applencourt
|
e5096621f2
|
Fix set_pseudo_integrals_do_pseudo = False in test
|
2015-05-02 13:29:57 +02:00 |
|
Thomas Applencourt
|
a531fa6b29
|
Add Pseudo_integrals folder
|
2015-05-02 12:58:21 +02:00 |
|
Thomas Applencourt
|
1806b97cb8
|
Merge branch 'Pseudo'
|
2015-05-01 10:42:38 +02:00 |
|
Thomas Applencourt
|
af52b1c4c3
|
Fix merge issue
|
2015-05-01 10:37:05 +02:00 |
|
Thomas Applencourt
|
03af3bcf73
|
Update only_chidren_to_all_genealogy.py with relative path
|
2015-04-30 20:31:27 +02:00 |
|
Thomas Applencourt
|
acb6b7b16a
|
Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES
|
2015-04-30 18:56:04 +02:00 |
|
Thomas Applencourt
|
5d29f3c8d9
|
Put prepare_ezfio.sh in ezfio_interface/
|
2015-04-30 14:27:32 +02:00 |
|
Thomas Applencourt
|
57f2050fb8
|
Move upgrade script into upgrade folder
|
2015-04-30 14:20:08 +02:00 |
|
Thomas Applencourt
|
281dd89c25
|
Move create script into create folder
|
2015-04-30 14:10:41 +02:00 |
|
Thomas Applencourt
|
c1c3285cec
|
Move install script into install folder
|
2015-04-30 14:05:04 +02:00 |
|
Thomas Applencourt
|
24b4e1b7ca
|
Move install script into install
|
2015-04-30 14:01:57 +02:00 |
|
Thomas Applencourt
|
3badfe5a7f
|
Solve put_pseudo_in_ezfio when len(v_kl) is not equal for all the atom
|
2015-04-29 14:34:14 +02:00 |
|
Thomas Applencourt
|
1938425cfe
|
Add a return condition for kmax=1, lmax=1 and v_kl=0.d0 in vpseudo
|
2015-04-28 18:12:16 +02:00 |
|
Thomas Applencourt
|
185616f7e3
|
Add capitzalise to EZFIO_convert_output for consitenciy
|
2015-04-28 14:03:44 +02:00 |
|
Thomas Applencourt
|
14b50bf1eb
|
Add docopt installation
|
2015-04-27 17:08:07 +02:00 |
|
Thomas Applencourt
|
0199837d2c
|
Merging...
|
2015-04-21 17:51:30 +02:00 |
|
Thomas Applencourt
|
2090015c61
|
Merge pull request #10 from TApplencourt/master
Merge with master
|
2015-04-21 18:00:32 +02:00 |
|
Thomas Applencourt
|
cda3a5ee9c
|
Working !
|
2015-04-21 17:43:03 +02:00 |
|
Thomas Applencourt
|
bf997c5583
|
Add all the mising file...
|
2015-04-20 18:42:52 +02:00 |
|
Thomas Applencourt
|
dcd4017cb9
|
Fix conflict
|
2015-04-20 16:08:19 +02:00 |
|
Thomas Applencourt
|
3b59fca0c7
|
Add EZFIO.cfg in determinants
|
2015-04-20 15:20:38 +02:00 |
|
Thomas Applencourt
|
78d42e2455
|
Add ezfio_dir to optional keyword in EZFIO.cfg
|
2015-04-20 09:48:38 +02:00 |
|
Thomas Applencourt
|
db558258b2
|
Remove WILL be DELETED and change ezfio_with_default in concequance
|
2015-04-20 09:11:12 +02:00 |
|
Thomas Applencourt
|
d45e611dad
|
Print is_bool() to debug in travis ci, canot see the bug in my machine
|
2015-04-16 14:31:28 +02:00 |
|
Thomas Applencourt
|
654b190506
|
stirp to strip()
|
2015-04-16 13:57:00 +02:00 |
|
Thomas Applencourt
|
74c9e03e2a
|
Try to solve the 'Bool.of_string: expected true or false but got True'
|
2015-04-16 13:35:29 +02:00 |
|
Thomas Applencourt
|
374c2c003c
|
Rename qp_convert and major cleaning in it
|
2015-04-16 10:59:45 +02:00 |
|
Thomas Applencourt
|
989fd4bc07
|
Add qp_convert_ezfio_v1_to_v2.sh
|
2015-04-14 09:54:04 +02:00 |
|
Thomas Applencourt
|
79ee1f5a08
|
Working for the LOCAL part of NaCl
|
2015-04-13 18:50:37 +02:00 |
|
Thomas Applencourt
|
268b252e11
|
Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
|
2015-04-13 18:38:46 +02:00 |
|
Thomas Applencourt
|
25f3b2ee01
|
Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
|
2015-04-13 15:04:27 +02:00 |
|
Thomas Applencourt
|
70de4546b8
|
Merge pull request #8 from TApplencourt/master
Merge
|
2015-04-13 13:44:22 +02:00 |
|
Thomas Applencourt
|
323da5e449
|
Get IRP from LCPQ
|
2015-04-13 13:21:58 +02:00 |
|
Thomas Applencourt
|
e740bfa8bc
|
Fixing .gitignore
|
2015-04-13 13:19:54 +02:00 |
|
Thomas Applencourt
|
5947026af0
|
Fix update_README.py
|
2015-04-13 10:55:48 +02:00 |
|
Thomas Applencourt
|
4cd77e1ec8
|
HOT FIX for the bug
|
2015-04-13 10:23:03 +02:00 |
|
Thomas Applencourt
|
92ce14a9b0
|
true -> True for the convention
|
2015-04-13 09:51:36 +02:00 |
|
Thomas Applencourt
|
db30bb8ec4
|
ezfio_v1_to_v2.py
|
2015-04-13 09:41:33 +02:00 |
|
|
|
7d7626df53
|
Cleaning
|
2015-04-10 19:32:35 +02:00 |
|
Thomas Applencourt
|
6958490a02
|
Merge
|
2015-04-10 18:10:03 +02:00 |
|
Thomas Applencourt
|
1abca0aa68
|
Trying to merge
|
2015-04-10 18:05:47 +02:00 |
|
Thomas Applencourt
|
5962aff7ee
|
mend
Beter automisation for put_pseudo_in_ezfio.py
|
2015-04-10 16:51:46 +02:00 |
|
Thomas Applencourt
|
409660b0c6
|
mend
Beter automisation for put_pseudo_in_ezfio.py
|
2015-04-10 16:20:28 +02:00 |
|
Thomas Applencourt
|
96fed344ef
|
Beter automisation for put_pseudo_in_ezfio.py
|
2015-04-10 16:08:06 +02:00 |
|
Thomas Applencourt
|
c1d69942c0
|
working bug ugly pot_ao_ints
|
2015-04-10 16:02:21 +02:00 |
|
Thomas Applencourt
|
0ebbe6f820
|
Working put_pseudo_in_ezfio
|
2015-04-10 14:43:03 +02:00 |
|
Thomas Applencourt
|
1cb79a58a4
|
Realy ugly (need to use create_ez and set alpha and beta), but working
|
2015-04-10 09:43:28 +02:00 |
|
|
|
102bbb0b4f
|
Lots of minor fixes
|
2015-04-09 21:46:28 +02:00 |
|
Thomas Applencourt
|
64ea60c727
|
Working Local
|
2015-04-07 16:59:42 +02:00 |
|
|
|
dcd9310033
|
Solved problem with lowercases
|
2015-04-07 10:50:37 +02:00 |
|
|
|
9b2324ae51
|
Solved problem with lowercases
|
2015-04-07 10:17:38 +02:00 |
|
Thomas Applencourt
|
37e049ea1a
|
Add ezfio support
|
2015-04-03 18:44:08 +02:00 |
|
|
|
fe3c2bb875
|
Minor changes
|
2015-04-03 14:26:14 +02:00 |
|
Thomas Applencourt
|
e5c2d5ee65
|
add michel routine
|
2015-04-03 13:34:27 +02:00 |
|
Thomas Applencourt
|
2a58db3f77
|
Fix conflicts
|
2015-04-02 15:03:30 +02:00 |
|
Thomas Applencourt
|
11c0013992
|
Autobuild qp_edit.ml
|
2015-04-02 14:46:24 +02:00 |
|
|
|
2204bc4aba
|
Corrected CAS-SD bug
|
2015-04-02 11:40:16 +02:00 |
|
Thomas Applencourt
|
295579b7d9
|
Add docopt for a beter ei_handler.py cli
|
2015-04-02 10:28:44 +02:00 |
|
Thomas Applencourt
|
88db8c9ae6
|
Add new type Disk_access (Read Write None)
|
2015-04-01 14:14:01 +02:00 |
|
Thomas Applencourt
|
ba805c3d8e
|
'=' is not alowed in EZFIO.cfg. Ocaml bug
|
2015-03-31 11:41:07 +02:00 |
|
Thomas Applencourt
|
2c0480fcd8
|
Ocaml generator need l_ezfio_name and not l_provider
|
2015-03-31 11:14:45 +02:00 |
|
Thomas Applencourt
|
0a8d393dbc
|
BiInt => Bielec_integrals
|
2015-03-31 10:51:11 +02:00 |
|
Thomas Applencourt
|
ac7490635a
|
Add EZFIO.cfg to ezfio_generate_ocaml
|
2015-03-30 17:36:39 +02:00 |
|
Thomas Applencourt
|
4c3803f383
|
Add mo_guess into EZFIO.cfg
|
2015-03-30 16:50:27 +02:00 |
|
Thomas Applencourt
|
96d69921ff
|
Beter doc for ei_handler
|
2015-03-30 14:56:00 +02:00 |
|
Thomas Applencourt
|
580d2a26df
|
Merge branch 'master' of github.com:TApplencourt/quantum_package
|
2015-03-30 11:59:36 +02:00 |
|
Thomas Applencourt
|
ed0aaefbea
|
Merge pull request #3 from LCPQ/master
Merge
|
2015-03-30 12:13:02 +02:00 |
|
Thomas Applencourt
|
757b785f30
|
Fix unit_test
|
2015-03-30 11:47:56 +02:00 |
|
Thomas Applencourt
|
d458696fcb
|
Add convert_ezfio.sh
|
2015-03-30 11:21:34 +02:00 |
|
Thomas Applencourt
|
53f473cfae
|
Add EZFIO.cfg to Hartree_fock
|
2015-03-30 11:17:09 +02:00 |
|
Thomas Applencourt
|
6bdbe6a78c
|
Cleaning ei_handler.py
|
2015-03-30 09:45:00 +02:00 |
|
Thomas Applencourt
|
d76f3683e1
|
Fixed ocaml generator
|
2015-03-27 18:15:23 +01:00 |
|
Thomas Applencourt
|
ba190353e8
|
ei_handler now handle ezfio_default
|
2015-03-27 17:25:57 +01:00 |
|
Thomas Applencourt
|
b281ab1248
|
Input need a default, not output !
|
2015-03-27 16:56:35 +01:00 |
|
Thomas Applencourt
|
fe93782666
|
ei_handler write Input_full_ci.ml
|
2015-03-27 16:12:47 +01:00 |
|
Thomas Applencourt
|
5845768b31
|
Cleaning ezfio_generate_ocaml
|
2015-03-27 11:20:22 +01:00 |
|
Thomas Applencourt
|
7db2751cdb
|
Add directory for ezfio_interface, first apparition of ezfio_generate_ocaml
|
2015-03-27 10:44:39 +01:00 |
|
|
|
6e4523524b
|
Fixed IRPF90 environment variable
|
2015-03-27 09:45:37 +01:00 |
|
|
|
056675fdf3
|
Fixed executables list in data
|
2015-03-26 23:53:33 +01:00 |
|
Thomas Applencourt
|
04514b5b4f
|
First try for read snipet
|
2015-03-26 22:07:44 +01:00 |
|
Thomas Applencourt
|
55580d8eb6
|
Doc in ezfio_interace.py
|
2015-03-26 21:10:09 +01:00 |
|
Thomas Applencourt
|
b2f3e32e3c
|
Behing AGILE : Remove a non using opt
|
2015-03-26 20:45:51 +01:00 |
|
Thomas Applencourt
|
9d27774df1
|
Cleaning of ezfio_generate_provider.py
|
2015-03-26 20:26:20 +01:00 |
|
Thomas Applencourt
|
3c368023e9
|
Modif ezfio_default for reflection the new change in default. Add ezfio_generate_provider who is the new version of the program
|
2015-03-26 20:04:05 +01:00 |
|
Thomas Applencourt
|
7e1c45bedd
|
Now ezfio_interface.py work in Python 2.6
|
2015-03-26 19:27:46 +01:00 |
|
Thomas Applencourt
|
1a2a61edbc
|
Spaces
|
2015-03-26 17:04:57 +01:00 |
|
Thomas Applencourt
|
91ac5cc2a8
|
Add pickle to ezfio_interface.py
|
2015-03-26 14:50:19 +01:00 |
|
Thomas Applencourt
|
69490976fd
|
Doc and typo
|
2015-03-26 14:35:09 +01:00 |
|
Thomas Applencourt
|
8ffdd3bc4f
|
provider.irp.f90 only read value in ezfio. Is value is not set, just exit
|
2015-03-26 14:28:32 +01:00 |
|
Thomas Applencourt
|
22bae15794
|
PEP 8 in ezfio_with_default and typo
|
2015-03-26 12:52:07 +01:00 |
|
Thomas Applencourt
|
246cc66936
|
Typo and remove print
|
2015-03-26 12:27:53 +01:00 |
|
Thomas Applencourt
|
01a7a9c345
|
Cleaning, Need to add EZFIO creation support
|
2015-03-26 12:02:58 +01:00 |
|
Thomas Applencourt
|
83de660f9a
|
Merge EZFIO.cfg with master
|
2015-03-26 10:12:35 +01:00 |
|
Thomas Applencourt
|
cd518019ab
|
Amazing fancy ezfio_interface_config
|
2015-03-26 10:01:02 +01:00 |
|
Thomas Applencourt
|
d3d2430c74
|
Create SIZE in ezfio_interface
|
2015-03-26 09:24:58 +01:00 |
|
Thomas Applencourt
|
a7da480d66
|
Cleanning ezfio_interface.py and SIZE keyword support
|
2015-03-26 09:10:28 +01:00 |
|
|
|
abff0f0c44
|
Fixed static build with gfortran
|
2015-03-26 02:16:12 +01:00 |
|
|
|
a500848a8b
|
Improved Ocaml makefile
|
2015-03-26 01:35:50 +01:00 |
|
|
|
c7765043fe
|
Improved setup
|
2015-03-26 01:17:37 +01:00 |
|
|
|
951538a01d
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/ezfio_interface.py
scripts/install_ocaml.sh
|
2015-03-26 01:02:12 +01:00 |
|
|
|
6b2496d0ed
|
Lots of cleaning in scripts and Makefiles
|
2015-03-26 00:33:45 +01:00 |
|
Manu
|
72eb7905bb
|
add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it
|
2015-03-25 22:41:49 +01:00 |
|
Thomas Applencourt
|
a92d8fe9b9
|
Fix a.out (it was in install_zlib.sh)
|
2015-03-25 17:03:28 +01:00 |
|
Thomas Applencourt
|
00aa5b3cf5
|
Remove opam_installer.sh after installing
|
2015-03-25 16:28:37 +01:00 |
|
Thomas Applencourt
|
7332f5c655
|
INPORTANT
Add interface : output or interface : input in EZFIO.cfg
Update INSTALL.md
Clean ezfio_interface.py
|
2015-03-25 15:27:35 +01:00 |
|
Manu
|
07f47915e8
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package
|
2015-03-25 12:10:50 +01:00 |
|
Manu
|
29143cbe0a
|
Fixed bugs of DDCI
|
2015-03-25 12:06:50 +01:00 |
|
|
|
c8258a48bd
|
Upgrade irpf90
|
2015-03-25 11:42:15 +01:00 |
|
|
|
a6367d4b57
|
Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
|
2015-03-24 19:52:01 +01:00 |
|
|
|
c073338486
|
Changed Ocaml Installer
|
2015-03-24 17:08:41 +01:00 |
|
|
|
59045f3f73
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2015-03-20 11:35:45 +01:00 |
|
|
|
a094629601
|
Added Huckel guess and fixed compatibility with new EMSL
|
2015-03-20 11:34:24 +01:00 |
|
Manu
|
3f001ce4cf
|
corrected DDCI
|
2015-03-20 10:58:24 +01:00 |
|
|
|
5c957cf1f2
|
Merged eginer-master
|
2015-03-19 21:14:52 +01:00 |
|
|
|
6c7d94f403
|
Modification for new EMSL API (>=0.8.1)
|
2015-03-18 15:17:50 +01:00 |
|
Manu
|
f5315414b0
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package
|
2015-03-18 11:35:39 +01:00 |
|
Manu
|
6a6c197b9a
|
updated NEEDED_MODULES in src repository
|
2015-03-18 11:35:16 +01:00 |
|
|
|
3515cf953b
|
Better estimated PT2
|
2015-03-16 18:30:38 +01:00 |
|
|
|
3529950720
|
qp_set_frozen_core.py accepts 0 core MOs
|
2015-02-23 14:26:07 +01:00 |
|
|
|
acbe7599ba
|
Removed useless SOFT_TOUCH
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2015-01-29 21:31:51 +01:00 |
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62bdc4948a
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Added qp_set_frozen_core.py
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2015-01-23 17:32:31 +01:00 |
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42dacb1405
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Removed input_cis.ml
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2015-01-19 16:41:21 +01:00 |
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8ad5ab45fc
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Bug in irpf90 installation
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2015-01-19 16:37:29 +01:00 |
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ead87c3b0f
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Install IRPF90 and EZFIO from LCPQ oprganization on GitHub
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2015-01-19 16:11:36 +01:00 |
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