From 30dcb63621b8eba7c3f9377a2ec07560cdd902cb Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 2 Jul 2015 15:55:57 +0200 Subject: [PATCH] Move aos_ezfio.confing into EZFIO.cfg --- scripts/ezfio_interface/ei_handler.py | 2 +- src/AO_Basis/EZFIO.cfg | 50 +++++++++++++++++++++++++++ src/AO_Basis/aos.ezfio_config | 12 ------- 3 files changed, 51 insertions(+), 13 deletions(-) create mode 100644 src/AO_Basis/EZFIO.cfg delete mode 100644 src/AO_Basis/aos.ezfio_config diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index 688898f5..18fb055d 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/scripts/ezfio_interface/ei_handler.py @@ -367,7 +367,7 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"): size_raw = str(size_raw) if size_raw.startswith('='): - size_convert = size_raw + size_convert = size_raw.replace('.', '_') else: size_raw = provider_info["size"].translate(None, "()") size_raw = size_raw.replace('.', '_') diff --git a/src/AO_Basis/EZFIO.cfg b/src/AO_Basis/EZFIO.cfg new file mode 100644 index 00000000..afcd941e --- /dev/null +++ b/src/AO_Basis/EZFIO.cfg @@ -0,0 +1,50 @@ +[ao_basis] +type: character*(256) +doc: name of the ao basis +interface: ezfio + +[ao_num] +type: integer +doc: number of ao +interface: ezfio + +[ao_prim_num] +type: integer +doc: number of prim +size: ao_basis.ao_num +interface: ezfio + +[ao_prim_num_max] +type: integer +doc: number of power +size: =maxval(ao_basis.ao_prim_num) +interface: ezfio + +[ao_nucl] +type: integer +doc: number of prim +size: ao_basis.ao_num +interface: ezfio + +[ao_power] +type: integer +doc: number of power +size: (ao_basis.ao_num,3) +interface: ezfio + +[ao_coef] +type: double precision +doc: number of power +size: (ao_basis.ao_num,ao_basis.ao_prim_num_max) +interface: ezfio + +[ao_expo] +type: double precision +doc: number of power +size: (ao_basis.ao_num,ao_basis.ao_prim_num_max) +interface: ezfio + +[ao_md5] +type: character*(32) +doc: number of power +interface: ezfio \ No newline at end of file diff --git a/src/AO_Basis/aos.ezfio_config b/src/AO_Basis/aos.ezfio_config deleted file mode 100644 index adcc5636..00000000 --- a/src/AO_Basis/aos.ezfio_config +++ /dev/null @@ -1,12 +0,0 @@ -ao_basis - ao_basis character*(256) - ao_num integer - ao_prim_num integer (ao_basis_ao_num) - ao_nucl integer (ao_basis_ao_num) - ao_power integer (ao_basis_ao_num,3) - ao_prim_num_max integer = maxval(ao_basis_ao_prim_num) - ao_coef double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max) - ao_expo double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max) - ao_md5 character*(32) - -