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mirror of https://github.com/LCPQ/quantum_package synced 2024-09-27 03:51:01 +02:00
quantum_package/scripts
Thomas Applencourt 3c6942c690 Add new IO point for better restarting (#86)
* Add new IO point for beter restarting

* Fix configure for bats

* Fix missing file. Standardize the way to construct hamiltonien

* Do not provide *_pseudo_integral if not needed. Remove false dependency in the dataflow graph

* Add automatic generation of provider for disk_acess

* Fix naming of provider from Disk_acess

* Fix diskacess generation

* Remove spurious files

* Change logic in naming

* Add more layer of io for ao_one_e_integrals

* Add IO layer for MO one e fix AO one

* Why not...

* Update configure
2019-01-04 22:57:29 +01:00
..
compilation modified some scripts 2018-12-28 15:08:07 +01:00
ezfio_interface Add new IO point for better restarting (#86) 2019-01-04 22:57:29 +01:00
module modified some scripts 2018-12-28 15:08:07 +01:00
utility Added many test files 2018-12-28 16:09:36 +01:00
.gitignore Nocurl (#75) 2018-11-20 11:33:07 +01:00
generate_h_apply.py Removed uppercases in filenames 2018-12-18 16:52:15 +01:00
get_basis.sh Nocurl (#75) 2018-11-20 11:33:07 +01:00
perturbation.py Removed uppercases in filenames 2018-12-18 16:52:15 +01:00
qp_bitmasks.py python2 2018-04-30 18:43:32 +02:00
qp_e_conv_fci Toto (#84) 2019-01-02 21:48:54 +01:00
qp_export_as_tgz Cleaning scripts 2018-12-21 18:00:47 +01:00
qp_mpirun Cleaning scripts 2018-12-21 18:00:47 +01:00
qp_plugins Added many test files 2018-12-28 16:09:36 +01:00
qp_set_frozen_core Nocurl (#75) 2018-11-20 11:33:07 +01:00
qp_srun Cleaning scripts 2018-12-21 18:00:47 +01:00
qp_test Fixed travis 2019-01-04 19:14:46 +01:00
save_current_mos.sh python2 2018-04-30 18:43:32 +02:00