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
|
2015-01-29 21:31:51 +01:00 |
|
|
|
62bdc4948a
|
Added qp_set_frozen_core.py
|
2015-01-23 17:32:31 +01:00 |
|
|
|
42dacb1405
|
Removed input_cis.ml
|
2015-01-19 16:41:21 +01:00 |
|
|
|
8ad5ab45fc
|
Bug in irpf90 installation
|
2015-01-19 16:37:29 +01:00 |
|
|
|
ead87c3b0f
|
Install IRPF90 and EZFIO from LCPQ oprganization on GitHub
|
2015-01-19 16:11:36 +01:00 |
|
|
|
8721a6981c
|
Install resultsFile
|
2015-01-19 15:45:05 +01:00 |
|
Anthony Scemama
|
1dd9257ab8
|
Update install_ocaml.sh
|
2015-01-19 11:30:52 +01:00 |
|
|
|
f6a5e40b6e
|
Added /home/scemama/quantum_package/scripts/make_binary.sh
make[1]: Entering directory `/home/scemama/quantum_package/src'
cd AOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[3]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[3]: Leaving directory `/home/scemama/quantum_package/src/AOs'
make[2]: Leaving directory `/home/scemama/quantum_package/src/AOs'
cd BiInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[3]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[3]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
make[2]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
cd Bitmask ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[3]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
cd Dets ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[3]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Dets'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Dets'
cd Electrons ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[3]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
cd Ezfio_files ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[3]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
cd Full_CI ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[3]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
cd Generators_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[3]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
cd Hartree_Fock ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[3]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
cd MOGuess ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[3]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[3]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
make[2]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
cd MonoInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[3]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[3]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
make[2]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
cd MOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[3]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[3]: Leaving directory `/home/scemama/quantum_package/src/MOs'
make[2]: Leaving directory `/home/scemama/quantum_package/src/MOs'
cd Nuclei ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[3]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
cd Output ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Output'
make[3]: Entering directory `/home/scemama/quantum_package/src/Output'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Output'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Output'
cd Selectors_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[3]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
cd Utils ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[3]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Utils'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Utils'
cd Molden ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[3]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Molden'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Molden'
make[1]: Leaving directory `/home/scemama/quantum_package/src'
make[1]: Entering directory `/home/scemama/quantum_package/ocaml'
rm -f -- test_atom
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_atom.byte -use-ocamlfind
# No parallelism done
ln -s test_atom.byte test_atom
rm -f -- test_basis
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_basis.byte -use-ocamlfind
# No parallelism done
ln -s test_basis.byte test_basis
rm -f -- test_bitlist
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_bitlist.byte -use-ocamlfind
# No parallelism done
ln -s test_bitlist.byte test_bitlist
rm -f -- test_determinants
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_determinants.byte -use-ocamlfind
# No parallelism done
ln -s test_determinants.byte test_determinants
rm -f -- test_elements
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_elements.byte -use-ocamlfind
# No parallelism done
ln -s test_elements.byte test_elements
rm -f -- test_excitation
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_excitation.byte -use-ocamlfind
# No parallelism done
ln -s test_excitation.byte test_excitation
rm -f -- test_gto
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_gto.byte -use-ocamlfind
# No parallelism done
ln -s test_gto.byte test_gto
rm -f -- test_input
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_input.byte -use-ocamlfind
# No parallelism done
ln -s test_input.byte test_input
rm -f -- test_mo_label
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_mo_label.byte -use-ocamlfind
# No parallelism done
ln -s test_mo_label.byte test_mo_label
rm -f -- test_molecule
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_molecule.byte -use-ocamlfind
# No parallelism done
ln -s test_molecule.byte test_molecule
rm -f -- test_point3d
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_point3d.byte -use-ocamlfind
# No parallelism done
ln -s test_point3d.byte test_point3d
make -C /home/scemama/quantum_package/data executables
make[2]: Entering directory `/home/scemama/quantum_package/data'
cd /home/scemama/quantum_package/src ; make executables
make[3]: Entering directory `/home/scemama/quantum_package/src'
cd AOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[5]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[5]: Leaving directory `/home/scemama/quantum_package/src/AOs'
make[4]: Leaving directory `/home/scemama/quantum_package/src/AOs'
cd BiInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[5]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[5]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
make[4]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
cd Bitmask ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[5]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
cd Dets ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[5]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Dets'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Dets'
cd Electrons ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[5]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
cd Ezfio_files ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[5]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
cd Full_CI ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[5]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
cd Generators_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[5]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
cd Hartree_Fock ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[5]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
cd MOGuess ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[5]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[5]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
make[4]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
cd MonoInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[5]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[5]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
make[4]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
cd MOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[5]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[5]: Leaving directory `/home/scemama/quantum_package/src/MOs'
make[4]: Leaving directory `/home/scemama/quantum_package/src/MOs'
cd Nuclei ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[5]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
cd Output ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Output'
make[5]: Entering directory `/home/scemama/quantum_package/src/Output'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Output'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Output'
cd Selectors_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[5]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
cd Utils ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[5]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Utils'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Utils'
cd Molden ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[5]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Molden'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Molden'
rm -f executables ; \
for EXE in $(find /home/scemama/quantum_package/src -perm /u+x -type f | grep -e "/home/scemama/quantum_package/src/[^/]*/[^/]*$" |sort ) ; \
do printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|/home/scemama/quantum_package|\$QPACKAGE_ROOT|g" >> executables ;\
done
make[3]: Leaving directory `/home/scemama/quantum_package/src'
mv /home/scemama/quantum_package/src/executables .
make[2]: Leaving directory `/home/scemama/quantum_package/data'
rm -f -- qp_basis_clean
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_basis_clean.native -use-ocamlfind
# No parallelism done
ln -s qp_basis_clean.native qp_basis_clean
rm -f -- qp_create_ezfio_from_xyz
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_create_ezfio_from_xyz.native -use-ocamlfind
# No parallelism done
ln -s qp_create_ezfio_from_xyz.native qp_create_ezfio_from_xyz
rm -f -- qp_edit
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_edit.native -use-ocamlfind
# No parallelism done
ln -s qp_edit.native qp_edit
rm -f -- qp_print
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_print.native -use-ocamlfind
# No parallelism done
ln -s qp_print.native qp_print
rm -f -- qp_run
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_run.native -use-ocamlfind
# No parallelism done
ln -s qp_run.native qp_run
rm -f -- qp_set_ddci
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_set_ddci.native -use-ocamlfind
# No parallelism done
ln -s qp_set_ddci.native qp_set_ddci
rm -f -- qp_set_mo_class
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_set_mo_class.native -use-ocamlfind
# No parallelism done
ln -s qp_set_mo_class.native qp_set_mo_class
make[1]: Leaving directory `/home/scemama/quantum_package/ocaml'
Creating root of static directory
Copying binary files
/home/scemama/quantum_package
Copying dynamic libraries
Copying EMSL_Basis directory
Copying scripts directory
Creating quantum_package.rc
Creating the archive
Done : /home/scemama/quantum_package/quantum_package_static.tar.gz
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2015-01-16 00:48:09 +01:00 |
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9676f62674
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A lot of cleaning. Removed CIS_dressed.
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2015-01-15 14:00:00 +01:00 |
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de8a8e7e9c
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Minor change
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2015-01-12 19:24:05 +01:00 |
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a9fb9ddf31
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Installation of zlib
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2015-01-12 19:14:00 +01:00 |
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0bd44eb5cc
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Installation of a static binary for curl
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2015-01-12 18:51:47 +01:00 |
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dbe5d038d7
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Forgot -p0 option to patch corrected
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2015-01-12 17:30:39 +01:00 |
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bb56f87271
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Skipping patch error corrected
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2015-01-12 17:26:31 +01:00 |
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1e60e9c920
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Curl compiled by default with insecure SSL patch
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2015-01-12 17:24:10 +01:00 |
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1f9a128793
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Added EMSL_local in qp_create..
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2015-01-12 16:59:07 +01:00 |
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dc590f5bb5
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Compiles again
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2015-01-08 20:35:29 +01:00 |
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9fd9159f04
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Update scripts for irpf90 and ezfio
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2014-11-04 01:03:50 +01:00 |
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4bae97159b
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Improved setup_environment.sh
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2014-10-29 22:25:30 +01:00 |
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b983563551
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Corrected S^2 eigenfunction bug
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2014-10-28 17:56:29 +01:00 |
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3fd80125e4
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
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11663c96da
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Improved setup scripts
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2014-10-23 23:44:46 +02:00 |
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5bbdbb6ec5
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Improved setup scripts to auto-install curl and m4
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2014-10-23 22:40:21 +02:00 |
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fd5f3dfcff
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Logfactorial for binom
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2014-10-16 23:13:38 +02:00 |
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8343697d6f
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Removed touch in copy_H_apply_buffer_to_wf
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2014-10-15 14:06:47 +02:00 |
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85709d2fd4
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Eigenstate of S^2 OK
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2014-10-15 10:08:00 +02:00 |
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12d6f6a568
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Added ocaml qp_run
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2014-10-10 00:26:49 +02:00 |
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0ee2a47d2e
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Improved qpackage command
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2014-10-08 23:06:47 +02:00 |
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9a439a25ac
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Added progress bar
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2014-10-02 01:06:13 +02:00 |
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Anthony Scemama
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9bce6b8a2e
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Added default for n_int in ocaml
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2014-09-17 11:49:00 +02:00 |
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cac713584d
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-09-10 15:01:26 +02:00 |
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b2e65031e6
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Acceleration : parallelism of PT2
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2014-09-05 23:55:03 +02:00 |
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9e34e22e62
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Cleaning scripts
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2014-09-02 16:22:00 +02:00 |
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96de00ea77
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Removed check_output in update_README.py
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2014-08-24 17:22:12 +02:00 |
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942b9339c6
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Added ezfio_defaults in data
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2014-07-29 14:23:33 +02:00 |
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Manu
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a282c8d4ae
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Wall_0
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2014-07-16 14:03:05 +02:00 |
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Manu
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a3f1fce4aa
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selectors_max fixed
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2014-06-27 10:36:40 +02:00 |
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c95e93b0c5
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Added qpackage run command
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2014-06-27 01:27:09 +02:00 |
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a8e0869151
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Added qpackage run command
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2014-06-27 01:26:46 +02:00 |
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ff86d51c5f
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Hartree-Fock works well
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2014-06-25 14:58:58 +02:00 |
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0fb0b9e2ec
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Put do_mono/diexcitations in generate_h_apply.py
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2014-06-20 15:23:04 +02:00 |
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33e8f41268
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Save wavefunction
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2014-06-07 22:07:50 +02:00 |
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103a3d92f4
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Acceleration for single ref methods
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2014-06-06 16:19:14 +02:00 |
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7e0b254c48
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Introduced ib_jb pairs in H_apply
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2014-06-06 14:51:00 +02:00 |
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c91e1749f2
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Accelerated selection
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2014-06-02 21:43:55 +02:00 |
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79ad24bee4
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Accelerated openmp
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2014-06-02 18:49:34 +02:00 |
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a67225a1a3
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Accelerated det_connections
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2014-06-02 18:21:17 +02:00 |
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dc3d433d30
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Even better selection
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2014-06-02 16:42:33 +02:00 |
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a451a89e5a
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Accelerated selection using dichotomy
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2014-06-02 15:18:45 +02:00 |
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60faffaae5
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Prints in selection
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2014-05-31 01:18:02 +02:00 |
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Manu
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868ef807bd
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CISD_SC2 ok, CISD_SC2_selected ok
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2014-05-30 18:07:04 +02:00 |
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ab799d5acb
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Multistate corrected
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2014-05-29 03:40:06 +02:00 |
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1ba8f49949
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Corrected bugs
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2014-05-28 23:12:00 +02:00 |
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9897ba6c19
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CISD selection + MP2 clean
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2014-05-27 17:30:44 +02:00 |
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d8350efb49
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Davidson convergence criteria
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2014-05-27 00:19:03 +02:00 |
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37a639c62c
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Cleaned selection.
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2014-05-26 13:09:32 +02:00 |
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583e8859d0
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CISD is cleaned. Perturbation/selection is broken
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2014-05-25 01:18:41 +02:00 |
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741cd36db2
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD/README.rst
src/CISD/SC2.irp.f
src/CISD/cisd.irp.f
src/Dets/README.rst
src/Dets/determinants.irp.f
src/Dets/slater_rules.irp.f
src/Perturbation/README.rst
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2014-05-24 03:29:35 +02:00 |
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|
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64a14b52e9
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Selection and perturbation work. Introduced new tests.
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2014-05-24 02:39:18 +02:00 |
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a345c0ce31
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Dangerous commit
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2014-05-21 16:37:54 +02:00 |
|
|
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80f863ef3a
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Accelerated Davidson
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2014-05-17 14:20:55 +02:00 |
|
|
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59c37a79ff
|
Update documentation
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2014-05-14 00:10:03 +02:00 |
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|
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3e7c65d858
|
Updated documentation
|
2014-05-14 00:01:31 +02:00 |
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|
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b02cfe8dc3
|
CISD OK
|
2014-05-13 13:57:58 +02:00 |
|
|
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54d0f4161e
|
Corrected OpenMP bugs
|
2014-04-26 01:18:26 +02:00 |
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0764aa259d
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Added Mono Integrals. Works in openMP
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2014-04-16 22:16:32 +02:00 |
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74c2658546
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Run tests in parallel using python multiprocessing pool
|
2014-04-07 21:15:01 +02:00 |
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c70e4591a9
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Tests for integration
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2014-04-07 20:01:30 +02:00 |
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48c8616c29
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Ezfio_files tested
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2014-04-07 17:36:19 +02:00 |
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65ffb4ad5f
|
Setup testing environment
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2014-04-07 16:56:29 +02:00 |
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1e5c09f75a
|
Fetch input MD5 files from the web into cache directory
|
2014-04-07 15:57:57 +02:00 |
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950876f794
|
Removed wget requirement
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2014-04-07 15:45:19 +02:00 |
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346731bddc
|
Renamed test inputs
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2014-04-07 15:18:11 +02:00 |
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550547e54b
|
Added checked inputs for tests.
|
2014-04-07 00:39:18 +02:00 |
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796394d798
|
Bugs in unarchive EZFIO
|
2014-04-05 01:07:42 +02:00 |
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99b4de3939
|
Archive and unarchive EZFIO input files works
|
2014-04-04 01:34:33 +02:00 |
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f0cba523df
|
Auto insert HTTP links to other modules in the README.rst file.
|
2014-04-04 00:47:13 +02:00 |
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166df2ba8d
|
Auto-update README.rst
|
2014-04-04 00:41:43 +02:00 |
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c7768ba335
|
Added MD5 archive script for test input files
|
2014-04-03 17:43:50 +02:00 |
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01aae7bf4d
|
Added README.rst in all directories
|
2014-04-03 16:23:27 +02:00 |
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ef42d6ebc4
|
Simplified Makefiles
|
2014-04-03 13:59:51 +02:00 |
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20ed8c923a
|
Simplified Makefiles
|
2014-04-03 11:28:54 +02:00 |
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f9f3fac7ff
|
Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES
|
2014-04-03 11:19:41 +02:00 |
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a89f032e15
|
Added MOs and bitmasks
|
2014-04-03 01:59:48 +02:00 |
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d649150543
|
Added scripts
|
2014-04-03 01:45:22 +02:00 |
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20e3488df7
|
Add scripts and .gitignore
|
2014-04-01 11:34:35 +02:00 |
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