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Removed useless stuff in data (old input files)

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This commit is contained in:
Anthony Scemama 2015-01-15 16:44:55 +01:00
parent 9676f62674
commit 4a470139d5
216 changed files with 2 additions and 5087 deletions
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data/.gitignore vendored
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@ -1,4 +1 @@
executables executables
cache/*
*.ezfio

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data/Makefile
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@ -1,9 +1,6 @@
all: inputs executables all: executables
.PHONY: inputs executables .PHONY: executables
inputs:
cd inputs ; $(MAKE) all_ezfio
executables: executables:
cd $(QPACKAGE_ROOT)/src ; $(MAKE) executables cd $(QPACKAGE_ROOT)/src ; $(MAKE) executables

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data/README.rst
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@ -4,16 +4,3 @@ Data
This directory contains all the data files needed for the Quantum Package. This directory contains all the data files needed for the Quantum Package.
These include:
* Input data for the test suites
* Atomic basis sets
* List of built executables
*Important*: EZFIO files are large and should not be tracked by git.
To avoid tracking large binary files with git, only the MD5 digests of the files
present in the directory are tracked. Input EZFIO files should be archived using the
``archive_ezfio.sh`` script. The name of the archive will be the md5 digest.
The new files are automatically downloaded if not present in the ``cache`` directory.

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data/cache/.empty vendored
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data/inputs/Al+.md5
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e182885823e5484d6f1e8d2a07027a41 Al+.ezfio/ao_basis/ao_coef.gz
00e6eb841d7adc65fcdb97c5206d39ad Al+.ezfio/ao_basis/ao_expo.gz
6ea71f45ca584f33b742ad76aa5d0588 Al+.ezfio/ao_basis/ao_nucl.gz
a62103800a061f58b2b696f7c5119e54 Al+.ezfio/ao_basis/ao_num
1fcb21a4a79322c8a3172872e1a6a7ea Al+.ezfio/ao_basis/ao_power.gz
0c094449250057fcee903c9e9b62b519 Al+.ezfio/ao_basis/ao_prim_num.gz
9104e54c37d062209b247e0132dbb74b Al+.ezfio/bielec_integrals/direct
9104e54c37d062209b247e0132dbb74b Al+.ezfio/bielec_integrals/read_ao_integrals
9104e54c37d062209b247e0132dbb74b Al+.ezfio/bielec_integrals/read_mo_integrals
0eaedcd23870922f3fb86e923618ebe9 Al+.ezfio/bielec_integrals/threshold_ao
2e96b8a0018eba47f00e52bd95a7ca5e Al+.ezfio/bielec_integrals/threshold_mo
9104e54c37d062209b247e0132dbb74b Al+.ezfio/bielec_integrals/write_ao_integrals
9104e54c37d062209b247e0132dbb74b Al+.ezfio/bielec_integrals/write_mo_integrals
503018260a2f6fc8557fcf29300fa8bb Al+.ezfio/electrons/elec_alpha_num
503018260a2f6fc8557fcf29300fa8bb Al+.ezfio/electrons/elec_beta_num
e8b22dccc43ac80c0f102e87b9182021 Al+.ezfio/ezfio/creation
7f367b65714301b397509954da600ecf Al+.ezfio/ezfio/library
c9d2e4f9d10db875d4396ee02bce67cb Al+.ezfio/hartree_fock/n_it_scf_max
872740f77c4607493a0cf5740c3dfddf Al+.ezfio/hartree_fock/thresh_scf
b2e35aae51095fcb815595b20190db84 Al+.ezfio/mo_basis/mo_coef.gz
4b752f0c6bd89811f15963699a6323a0 Al+.ezfio/mo_basis/mo_label
a62103800a061f58b2b696f7c5119e54 Al+.ezfio/mo_basis/mo_tot_num
32702ac26cedc79bccb7b79cc93654c6 Al+.ezfio/nuclei/nucl_charge.gz
2a42453471c298010ab13e1a2a6b200a Al+.ezfio/nuclei/nucl_coord.gz
765e1f05dd3fbab8c7ebefaf2f1813e4 Al+.ezfio/nuclei/nucl_num
9104e54c37d062209b247e0132dbb74b Al+.ezfio/output/empty

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data/inputs/Al.md5
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@ -1,26 +0,0 @@
3402b547bd6961e65eff99130d9729cc Al.ezfio/ao_basis/ao_coef.gz
879746839eb9f93e1b48ae72210fdfa8 Al.ezfio/ao_basis/ao_expo.gz
c7efc1b5388c537a94e2619e1b7f65f9 Al.ezfio/ao_basis/ao_nucl.gz
a62103800a061f58b2b696f7c5119e54 Al.ezfio/ao_basis/ao_num
189d4dd95a2035585e0e533a1b0563e0 Al.ezfio/ao_basis/ao_power.gz
c84e72c953f1ed5ba777c72c1df6c6ca Al.ezfio/ao_basis/ao_prim_num.gz
9104e54c37d062209b247e0132dbb74b Al.ezfio/bielec_integrals/direct
9104e54c37d062209b247e0132dbb74b Al.ezfio/bielec_integrals/read_ao_integrals
9104e54c37d062209b247e0132dbb74b Al.ezfio/bielec_integrals/read_mo_integrals
0eaedcd23870922f3fb86e923618ebe9 Al.ezfio/bielec_integrals/threshold_ao
2e96b8a0018eba47f00e52bd95a7ca5e Al.ezfio/bielec_integrals/threshold_mo
9104e54c37d062209b247e0132dbb74b Al.ezfio/bielec_integrals/write_ao_integrals
9104e54c37d062209b247e0132dbb74b Al.ezfio/bielec_integrals/write_mo_integrals
4e94260b47ac90ce146cf693b6ea796f Al.ezfio/electrons/elec_alpha_num
503018260a2f6fc8557fcf29300fa8bb Al.ezfio/electrons/elec_beta_num
e8b22dccc43ac80c0f102e87b9182021 Al.ezfio/ezfio/creation
7f367b65714301b397509954da600ecf Al.ezfio/ezfio/library
c9d2e4f9d10db875d4396ee02bce67cb Al.ezfio/hartree_fock/n_it_scf_max
872740f77c4607493a0cf5740c3dfddf Al.ezfio/hartree_fock/thresh_scf
4894847e1f524d63bd336b5b41b47e2e Al.ezfio/mo_basis/mo_coef.gz
4b752f0c6bd89811f15963699a6323a0 Al.ezfio/mo_basis/mo_label
a62103800a061f58b2b696f7c5119e54 Al.ezfio/mo_basis/mo_tot_num
e7e3974f76889ed8686593adb43a7e3d Al.ezfio/nuclei/nucl_charge.gz
09ed8e067c5f3f5bcb4a4c9f17a03858 Al.ezfio/nuclei/nucl_coord.gz
765e1f05dd3fbab8c7ebefaf2f1813e4 Al.ezfio/nuclei/nucl_num
9104e54c37d062209b247e0132dbb74b Al.ezfio/output/empty

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data/inputs/AlCl.md5
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@ -1,26 +0,0 @@
1451c23175d42a271fb5f912b375d294 AlCl.ezfio/ao_basis/ao_coef.gz
8846f5385318ae5342a63a378ed80006 AlCl.ezfio/ao_basis/ao_expo.gz
cb5203a7ee1bc07a7b546d16e96d5dac AlCl.ezfio/ao_basis/ao_nucl.gz
2d176e3fd2a2bc8ed352f827d87ded6b AlCl.ezfio/ao_basis/ao_num
96ae3ac38ac3f0c568d2a8b5c8447d35 AlCl.ezfio/ao_basis/ao_power.gz
8184d44fc90185fd01fc04a6f47f395e AlCl.ezfio/ao_basis/ao_prim_num.gz
9104e54c37d062209b247e0132dbb74b AlCl.ezfio/bielec_integrals/direct
9104e54c37d062209b247e0132dbb74b AlCl.ezfio/bielec_integrals/read_ao_integrals
9104e54c37d062209b247e0132dbb74b AlCl.ezfio/bielec_integrals/read_mo_integrals
0eaedcd23870922f3fb86e923618ebe9 AlCl.ezfio/bielec_integrals/threshold_ao
2e96b8a0018eba47f00e52bd95a7ca5e AlCl.ezfio/bielec_integrals/threshold_mo
9104e54c37d062209b247e0132dbb74b AlCl.ezfio/bielec_integrals/write_ao_integrals
9104e54c37d062209b247e0132dbb74b AlCl.ezfio/bielec_integrals/write_mo_integrals
8d835c17bb93dc4b67ed4ec1d7197ffa AlCl.ezfio/electrons/elec_alpha_num
8d835c17bb93dc4b67ed4ec1d7197ffa AlCl.ezfio/electrons/elec_beta_num
f33138f33a3baac41e36a2a9cfd25932 AlCl.ezfio/ezfio/creation
7f367b65714301b397509954da600ecf AlCl.ezfio/ezfio/library
c9d2e4f9d10db875d4396ee02bce67cb AlCl.ezfio/hartree_fock/n_it_scf_max
872740f77c4607493a0cf5740c3dfddf AlCl.ezfio/hartree_fock/thresh_scf
a79e627ca5352889c5372dfe7f61cfd6 AlCl.ezfio/mo_basis/mo_coef.gz
4b752f0c6bd89811f15963699a6323a0 AlCl.ezfio/mo_basis/mo_label
2d176e3fd2a2bc8ed352f827d87ded6b AlCl.ezfio/mo_basis/mo_tot_num
b9abfb9f4161f79bfd6282b8e7509826 AlCl.ezfio/nuclei/nucl_charge.gz
05e0f7731ee7a30f52ceb464b170c377 AlCl.ezfio/nuclei/nucl_coord.gz
b8d55a162b3e0811e1c93a1c6f157817 AlCl.ezfio/nuclei/nucl_num
9104e54c37d062209b247e0132dbb74b AlCl.ezfio/output/empty

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data/inputs/AlH.md5
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@ -1,26 +0,0 @@
9528d2de0055d55719137ead141d102d AlH.ezfio/ao_basis/ao_coef.gz
5166c61972e9bf4d1f8762c8c0277d16 AlH.ezfio/ao_basis/ao_expo.gz
d474252de5b16ddc3c241437a1081b11 AlH.ezfio/ao_basis/ao_nucl.gz
451c4341193e051f7bce31747b7857ac AlH.ezfio/ao_basis/ao_num
ef6a721aeab60c6c031fd091a896b632 AlH.ezfio/ao_basis/ao_power.gz
cee923c03c22f3ed0ba6d39f9cf3d4f5 AlH.ezfio/ao_basis/ao_prim_num.gz
9104e54c37d062209b247e0132dbb74b AlH.ezfio/bielec_integrals/direct
9104e54c37d062209b247e0132dbb74b AlH.ezfio/bielec_integrals/read_ao_integrals
9104e54c37d062209b247e0132dbb74b AlH.ezfio/bielec_integrals/read_mo_integrals
0eaedcd23870922f3fb86e923618ebe9 AlH.ezfio/bielec_integrals/threshold_ao
2e96b8a0018eba47f00e52bd95a7ca5e AlH.ezfio/bielec_integrals/threshold_mo
9104e54c37d062209b247e0132dbb74b AlH.ezfio/bielec_integrals/write_ao_integrals
9104e54c37d062209b247e0132dbb74b AlH.ezfio/bielec_integrals/write_mo_integrals
4e94260b47ac90ce146cf693b6ea796f AlH.ezfio/electrons/elec_alpha_num
4e94260b47ac90ce146cf693b6ea796f AlH.ezfio/electrons/elec_beta_num
4386f2ac54d6c12b5e2970c8e62fd695 AlH.ezfio/ezfio/creation
7f367b65714301b397509954da600ecf AlH.ezfio/ezfio/library
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872740f77c4607493a0cf5740c3dfddf AlH.ezfio/hartree_fock/thresh_scf
3963e917bba3867de3b571ca066f7d65 AlH.ezfio/mo_basis/mo_coef.gz
4b752f0c6bd89811f15963699a6323a0 AlH.ezfio/mo_basis/mo_label
451c4341193e051f7bce31747b7857ac AlH.ezfio/mo_basis/mo_tot_num
a556f712f556151e91520ee6ea1c83d1 AlH.ezfio/nuclei/nucl_charge.gz
6bb9ae4ec2a4447abcfcbb3b003797d0 AlH.ezfio/nuclei/nucl_coord.gz
b8d55a162b3e0811e1c93a1c6f157817 AlH.ezfio/nuclei/nucl_num
9104e54c37d062209b247e0132dbb74b AlH.ezfio/output/empty

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data/inputs/AlH2.md5
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@ -1,26 +0,0 @@
6bcff96d53bf148d79f8d4feb3e23672 AlH2.ezfio/ao_basis/ao_coef.gz
6e94b4b36b674390e259c422f1f2a757 AlH2.ezfio/ao_basis/ao_expo.gz
4a0ac9f6f27de2109a5028ab93cc1183 AlH2.ezfio/ao_basis/ao_nucl.gz
4060e3d8c144f496022427a2c22aeb85 AlH2.ezfio/ao_basis/ao_num
110429f4837152cc71a895b51fa12404 AlH2.ezfio/ao_basis/ao_power.gz
fe31a8c28f183f5d7f7a845579b6b116 AlH2.ezfio/ao_basis/ao_prim_num.gz
9104e54c37d062209b247e0132dbb74b AlH2.ezfio/bielec_integrals/direct
9104e54c37d062209b247e0132dbb74b AlH2.ezfio/bielec_integrals/read_ao_integrals
9104e54c37d062209b247e0132dbb74b AlH2.ezfio/bielec_integrals/read_mo_integrals
0eaedcd23870922f3fb86e923618ebe9 AlH2.ezfio/bielec_integrals/threshold_ao
2e96b8a0018eba47f00e52bd95a7ca5e AlH2.ezfio/bielec_integrals/threshold_mo
9104e54c37d062209b247e0132dbb74b AlH2.ezfio/bielec_integrals/write_ao_integrals
9104e54c37d062209b247e0132dbb74b AlH2.ezfio/bielec_integrals/write_mo_integrals
6156a0908e61aaf7a450978fcd37322d AlH2.ezfio/electrons/elec_alpha_num
4e94260b47ac90ce146cf693b6ea796f AlH2.ezfio/electrons/elec_beta_num
58939aad82cb3d88ac34dab8c9305ebd AlH2.ezfio/ezfio/creation
7f367b65714301b397509954da600ecf AlH2.ezfio/ezfio/library
c9d2e4f9d10db875d4396ee02bce67cb AlH2.ezfio/hartree_fock/n_it_scf_max
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e7238357a9274d5cdbf15211633fc251 AlH2.ezfio/mo_basis/mo_coef.gz
4b752f0c6bd89811f15963699a6323a0 AlH2.ezfio/mo_basis/mo_label
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9104e54c37d062209b247e0132dbb74b AlH2.ezfio/output/empty

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data/inputs/AlH3.md5
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@ -1,26 +0,0 @@
bf3fcf8908bee606c47970054f474ede AlH3.ezfio/ao_basis/ao_coef.gz
50f5b982a306a9c00d8eb9d59bbc8f24 AlH3.ezfio/ao_basis/ao_expo.gz
366c95c517c267319746cdde400b7d67 AlH3.ezfio/ao_basis/ao_nucl.gz
3684cba18cb251696e3efbe2a411ff51 AlH3.ezfio/ao_basis/ao_num
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9104e54c37d062209b247e0132dbb74b AlH3.ezfio/bielec_integrals/direct
9104e54c37d062209b247e0132dbb74b AlH3.ezfio/bielec_integrals/read_ao_integrals
9104e54c37d062209b247e0132dbb74b AlH3.ezfio/bielec_integrals/read_mo_integrals
0eaedcd23870922f3fb86e923618ebe9 AlH3.ezfio/bielec_integrals/threshold_ao
2e96b8a0018eba47f00e52bd95a7ca5e AlH3.ezfio/bielec_integrals/threshold_mo
9104e54c37d062209b247e0132dbb74b AlH3.ezfio/bielec_integrals/write_ao_integrals
9104e54c37d062209b247e0132dbb74b AlH3.ezfio/bielec_integrals/write_mo_integrals
6156a0908e61aaf7a450978fcd37322d AlH3.ezfio/electrons/elec_alpha_num
6156a0908e61aaf7a450978fcd37322d AlH3.ezfio/electrons/elec_beta_num
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7f367b65714301b397509954da600ecf AlH3.ezfio/ezfio/library
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872740f77c4607493a0cf5740c3dfddf AlH3.ezfio/hartree_fock/thresh_scf
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data/inputs/B+.md5
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@ -1,26 +0,0 @@
5240a8b4c7a2938867db5c62bc2d5342 B+.ezfio/ao_basis/ao_coef.gz
081e1982f86eef854e5d55ec79a95222 B+.ezfio/ao_basis/ao_expo.gz
420be386485aa90b2bd2ead516980a11 B+.ezfio/ao_basis/ao_nucl.gz
8d835c17bb93dc4b67ed4ec1d7197ffa B+.ezfio/ao_basis/ao_num
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9104e54c37d062209b247e0132dbb74b B+.ezfio/bielec_integrals/direct
9104e54c37d062209b247e0132dbb74b B+.ezfio/bielec_integrals/read_ao_integrals
9104e54c37d062209b247e0132dbb74b B+.ezfio/bielec_integrals/read_mo_integrals
0eaedcd23870922f3fb86e923618ebe9 B+.ezfio/bielec_integrals/threshold_ao
2e96b8a0018eba47f00e52bd95a7ca5e B+.ezfio/bielec_integrals/threshold_mo
9104e54c37d062209b247e0132dbb74b B+.ezfio/bielec_integrals/write_ao_integrals
9104e54c37d062209b247e0132dbb74b B+.ezfio/bielec_integrals/write_mo_integrals
b8d55a162b3e0811e1c93a1c6f157817 B+.ezfio/electrons/elec_alpha_num
b8d55a162b3e0811e1c93a1c6f157817 B+.ezfio/electrons/elec_beta_num
728ce7b486375008cd0725f934beed8f B+.ezfio/ezfio/creation
7f367b65714301b397509954da600ecf B+.ezfio/ezfio/library
c9d2e4f9d10db875d4396ee02bce67cb B+.ezfio/hartree_fock/n_it_scf_max
872740f77c4607493a0cf5740c3dfddf B+.ezfio/hartree_fock/thresh_scf
35d497f5924a258041e90eb91a7763fd B+.ezfio/mo_basis/mo_coef.gz
4b752f0c6bd89811f15963699a6323a0 B+.ezfio/mo_basis/mo_label
8d835c17bb93dc4b67ed4ec1d7197ffa B+.ezfio/mo_basis/mo_tot_num
c2866fa287c2b831d8306cb4afc2c2ed B+.ezfio/nuclei/nucl_charge.gz
83d5be29686caaeeeb0fcb63b256838d B+.ezfio/nuclei/nucl_coord.gz
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9104e54c37d062209b247e0132dbb74b B+.ezfio/output/empty

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data/inputs/B.md5
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@ -1,26 +0,0 @@
5fb58272960ac3c328a1a8c9515c9231 B.ezfio/ao_basis/ao_coef.gz
b63bd2f2370474b04132062eda32d087 B.ezfio/ao_basis/ao_expo.gz
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8d835c17bb93dc4b67ed4ec1d7197ffa B.ezfio/ao_basis/ao_num
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9104e54c37d062209b247e0132dbb74b B.ezfio/bielec_integrals/direct
9104e54c37d062209b247e0132dbb74b B.ezfio/bielec_integrals/read_ao_integrals
9104e54c37d062209b247e0132dbb74b B.ezfio/bielec_integrals/read_mo_integrals
0eaedcd23870922f3fb86e923618ebe9 B.ezfio/bielec_integrals/threshold_ao
2e96b8a0018eba47f00e52bd95a7ca5e B.ezfio/bielec_integrals/threshold_mo
9104e54c37d062209b247e0132dbb74b B.ezfio/bielec_integrals/write_ao_integrals
9104e54c37d062209b247e0132dbb74b B.ezfio/bielec_integrals/write_mo_integrals
fc7192d47339d0d2b75886b578c1b041 B.ezfio/electrons/elec_alpha_num
b8d55a162b3e0811e1c93a1c6f157817 B.ezfio/electrons/elec_beta_num
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