From 4a470139d55767feb2828bedcde18359cac9e462 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 15 Jan 2015 16:44:55 +0100 Subject: [PATCH] Removed useless stuff in data (old input files) --- data/.gitignore | 3 --- data/Makefile | 7 ++----- data/README.rst | 13 ------------- data/cache/.empty | 0 data/inputs/Al+.md5 | 26 -------------------------- data/inputs/Al.md5 | 26 -------------------------- data/inputs/AlCl.md5 | 26 -------------------------- data/inputs/AlH.md5 | 26 -------------------------- data/inputs/AlH2.md5 | 26 -------------------------- data/inputs/AlH3.md5 | 26 -------------------------- data/inputs/B+.md5 | 26 -------------------------- data/inputs/B.md5 | 26 -------------------------- data/inputs/BCl.md5 | 26 -------------------------- data/inputs/BH.md5 | 26 -------------------------- data/inputs/BH2.md5 | 26 -------------------------- data/inputs/BH3.md5 | 26 -------------------------- data/inputs/BO.md5 | 26 -------------------------- data/inputs/BS.md5 | 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data/inputs/SiCl.md5 delete mode 100644 data/inputs/SiH-.md5 delete mode 100644 data/inputs/SiH.md5 delete mode 100644 data/inputs/SiH2-.md5 delete mode 100644 data/inputs/SiH2_1A1.md5 delete mode 100644 data/inputs/SiH2_3B1.md5 delete mode 100644 data/inputs/SiH3-.md5 delete mode 100644 data/inputs/SiH3.md5 delete mode 100644 data/inputs/SiH4+.md5 delete mode 100644 data/inputs/SiH4.md5 delete mode 100644 data/inputs/SiS.md5 diff --git a/data/.gitignore b/data/.gitignore index bba6e406..2c339617 100644 --- a/data/.gitignore +++ b/data/.gitignore @@ -1,4 +1 @@ executables -cache/* -*.ezfio - diff --git a/data/Makefile b/data/Makefile index 243c85ed..d02ec62b 100644 --- a/data/Makefile +++ b/data/Makefile @@ -1,9 +1,6 @@ -all: inputs executables +all: executables -.PHONY: inputs executables - -inputs: - cd inputs ; $(MAKE) all_ezfio +.PHONY: executables executables: cd $(QPACKAGE_ROOT)/src ; $(MAKE) executables diff --git a/data/README.rst b/data/README.rst index b116de6e..0c454680 100644 --- a/data/README.rst +++ b/data/README.rst @@ -4,16 +4,3 @@ Data 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. diff --git a/data/cache/.empty b/data/cache/.empty deleted file mode 100644 index e69de29b..00000000 diff --git a/data/inputs/Al+.md5 b/data/inputs/Al+.md5 deleted file mode 100644 index ae8120ae..00000000 --- a/data/inputs/Al+.md5 +++ /dev/null @@ -1,26 +0,0 @@ -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 diff --git a/data/inputs/Al.md5 b/data/inputs/Al.md5 deleted file mode 100644 index 3b5a2a3e..00000000 --- a/data/inputs/Al.md5 +++ /dev/null @@ -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 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Li2.ezfio/bielec_integrals/read_ao_integrals -0eaedcd23870922f3fb86e923618ebe9 Li2.ezfio/bielec_integrals/threshold_ao -9104e54c37d062209b247e0132dbb74b Li2.ezfio/bielec_integrals/write_ao_integrals -fc7192d47339d0d2b75886b578c1b041 Li2.ezfio/electrons/elec_alpha_num -fc7192d47339d0d2b75886b578c1b041 Li2.ezfio/electrons/elec_beta_num -0ed15964c6a6b7641a89300a06c92fbb Li2.ezfio/ezfio/creation -7f367b65714301b397509954da600ecf Li2.ezfio/ezfio/library -c9d2e4f9d10db875d4396ee02bce67cb Li2.ezfio/hartree_fock/n_it_scf_max -872740f77c4607493a0cf5740c3dfddf Li2.ezfio/hartree_fock/thresh_scf -3745e27fb4e5f09a569ae14a2f66aa53 Li2.ezfio/mo_basis/mo_coef.gz -4b752f0c6bd89811f15963699a6323a0 Li2.ezfio/mo_basis/mo_label -c9d2e4f9d10db875d4396ee02bce67cb Li2.ezfio/mo_basis/mo_tot_num -3549886ad2865a432c6ac20392157cbc Li2.ezfio/nuclei/nucl_charge.gz -3961f1a929a7c8ab02903f397e173609 Li2.ezfio/nuclei/nucl_coord.gz -b8d55a162b3e0811e1c93a1c6f157817 Li2.ezfio/nuclei/nucl_num -9104e54c37d062209b247e0132dbb74b Li2.ezfio/output/empty diff --git a/data/inputs/LiCl.md5 b/data/inputs/LiCl.md5 deleted file mode 100644 index 77b4f8d0..00000000 --- a/data/inputs/LiCl.md5 +++ /dev/null @@ -1,23 +0,0 @@ -1ebb9dd5cba58e1480e247ce35570a6b LiCl.ezfio/ao_basis/ao_coef.gz -2717fb8171ab70670bdab8344c758a31 LiCl.ezfio/ao_basis/ao_expo.gz -a2923f7297fe0209c7a9f6a47967b268 LiCl.ezfio/ao_basis/ao_nucl.gz -3684cba18cb251696e3efbe2a411ff51 LiCl.ezfio/ao_basis/ao_num -4c56b403449d1a2e446c6d3e39d9e933 LiCl.ezfio/ao_basis/ao_power.gz -9025812e48d7700f25f1f89e12971209 LiCl.ezfio/ao_basis/ao_prim_num.gz -9104e54c37d062209b247e0132dbb74b LiCl.ezfio/bielec_integrals/direct -9104e54c37d062209b247e0132dbb74b LiCl.ezfio/bielec_integrals/read_ao_integrals -0eaedcd23870922f3fb86e923618ebe9 LiCl.ezfio/bielec_integrals/threshold_ao -9104e54c37d062209b247e0132dbb74b LiCl.ezfio/bielec_integrals/write_ao_integrals -b5e150f8a5f428ced2b7812819cd43b0 LiCl.ezfio/electrons/elec_alpha_num -b5e150f8a5f428ced2b7812819cd43b0 LiCl.ezfio/electrons/elec_beta_num -fe9d6554292588b373eec94d01dea0b2 LiCl.ezfio/ezfio/creation -7f367b65714301b397509954da600ecf LiCl.ezfio/ezfio/library -c9d2e4f9d10db875d4396ee02bce67cb LiCl.ezfio/hartree_fock/n_it_scf_max -872740f77c4607493a0cf5740c3dfddf LiCl.ezfio/hartree_fock/thresh_scf -4038e64212cfbc2bc54609f084df11f5 LiCl.ezfio/mo_basis/mo_coef.gz -4b752f0c6bd89811f15963699a6323a0 LiCl.ezfio/mo_basis/mo_label -3684cba18cb251696e3efbe2a411ff51 LiCl.ezfio/mo_basis/mo_tot_num -851ea930bb92c06d698c9456aec379c1 LiCl.ezfio/nuclei/nucl_charge.gz -a5beb01f0eecd246fd90f74b0baa0b07 LiCl.ezfio/nuclei/nucl_coord.gz -b8d55a162b3e0811e1c93a1c6f157817 LiCl.ezfio/nuclei/nucl_num -9104e54c37d062209b247e0132dbb74b LiCl.ezfio/output/empty diff --git a/data/inputs/LiF.md5 b/data/inputs/LiF.md5 deleted file mode 100644 index b1a45fab..00000000 --- a/data/inputs/LiF.md5 +++ /dev/null @@ -1,23 +0,0 @@ -07c686d1b85e3b6a6917e5adb74a6df3 LiF.ezfio/ao_basis/ao_coef.gz 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-24c13a72e88837258ac2ff0325a2bb8c LiH.ezfio/nuclei/nucl_coord.gz -b8d55a162b3e0811e1c93a1c6f157817 LiH.ezfio/nuclei/nucl_num -9104e54c37d062209b247e0132dbb74b LiH.ezfio/output/empty diff --git a/data/inputs/LiN.md5 b/data/inputs/LiN.md5 deleted file mode 100644 index a779a476..00000000 --- a/data/inputs/LiN.md5 +++ /dev/null @@ -1,23 +0,0 @@ -8e3fa1911afccd02d52c369456aa8da2 LiN.ezfio/ao_basis/ao_coef.gz -42051d327cb0c9020f84a932a0d68a35 LiN.ezfio/ao_basis/ao_expo.gz -23d47b90e5b31bb783dfdb30a38fb510 LiN.ezfio/ao_basis/ao_nucl.gz -c9d2e4f9d10db875d4396ee02bce67cb LiN.ezfio/ao_basis/ao_num -e696b3833aa821673c1bfdd9dc4402d6 LiN.ezfio/ao_basis/ao_power.gz -c7fa70e4ea8976dd3e28f7e2e968477b LiN.ezfio/ao_basis/ao_prim_num.gz -9104e54c37d062209b247e0132dbb74b LiN.ezfio/bielec_integrals/direct -9104e54c37d062209b247e0132dbb74b LiN.ezfio/bielec_integrals/read_ao_integrals -0eaedcd23870922f3fb86e923618ebe9 LiN.ezfio/bielec_integrals/threshold_ao -9104e54c37d062209b247e0132dbb74b LiN.ezfio/bielec_integrals/write_ao_integrals -503018260a2f6fc8557fcf29300fa8bb LiN.ezfio/electrons/elec_alpha_num -a5ae057cdae95f3930403204a9c9cbe2 LiN.ezfio/electrons/elec_beta_num -ed6cba5f0f7b3dac2582bc2992ad1fce LiN.ezfio/ezfio/creation -7f367b65714301b397509954da600ecf LiN.ezfio/ezfio/library -c9d2e4f9d10db875d4396ee02bce67cb LiN.ezfio/hartree_fock/n_it_scf_max -872740f77c4607493a0cf5740c3dfddf LiN.ezfio/hartree_fock/thresh_scf -c51778fdaeace402e6b8f267bb6af122 LiN.ezfio/mo_basis/mo_coef.gz -4b752f0c6bd89811f15963699a6323a0 LiN.ezfio/mo_basis/mo_label -c9d2e4f9d10db875d4396ee02bce67cb LiN.ezfio/mo_basis/mo_tot_num -bfe9e5b02de3b6665428e37492c46a27 LiN.ezfio/nuclei/nucl_charge.gz -d2efa8e55c4df6de8b7b8e20743fea16 LiN.ezfio/nuclei/nucl_coord.gz -b8d55a162b3e0811e1c93a1c6f157817 LiN.ezfio/nuclei/nucl_num -9104e54c37d062209b247e0132dbb74b LiN.ezfio/output/empty diff --git a/data/inputs/LiO.md5 b/data/inputs/LiO.md5 deleted file mode 100644 index c2b7182d..00000000 --- a/data/inputs/LiO.md5 +++ /dev/null @@ -1,23 +0,0 @@ -f8230d94c3b6ddcea26d3b3bfad0d305 LiO.ezfio/ao_basis/ao_coef.gz -629debd6eaafff9c31495b48c372d25f LiO.ezfio/ao_basis/ao_expo.gz -01433161a4ca2e875ca59a3472efe76f LiO.ezfio/ao_basis/ao_nucl.gz -c9d2e4f9d10db875d4396ee02bce67cb LiO.ezfio/ao_basis/ao_num -df137c40f897d763891cd861a62b1e4a LiO.ezfio/ao_basis/ao_power.gz -cbe870ce0bbbb551455fc00d16dabce0 LiO.ezfio/ao_basis/ao_prim_num.gz -9104e54c37d062209b247e0132dbb74b LiO.ezfio/bielec_integrals/direct -9104e54c37d062209b247e0132dbb74b LiO.ezfio/bielec_integrals/read_ao_integrals -0eaedcd23870922f3fb86e923618ebe9 LiO.ezfio/bielec_integrals/threshold_ao -9104e54c37d062209b247e0132dbb74b LiO.ezfio/bielec_integrals/write_ao_integrals -503018260a2f6fc8557fcf29300fa8bb LiO.ezfio/electrons/elec_alpha_num -d765d41448fe246fcc034b66e2768837 LiO.ezfio/electrons/elec_beta_num -81cf76e642d289c65baca4364a332d08 LiO.ezfio/ezfio/creation -7f367b65714301b397509954da600ecf LiO.ezfio/ezfio/library -c9d2e4f9d10db875d4396ee02bce67cb LiO.ezfio/hartree_fock/n_it_scf_max -872740f77c4607493a0cf5740c3dfddf LiO.ezfio/hartree_fock/thresh_scf -dbb497d06320b6360dad3bbb0d3614ea LiO.ezfio/mo_basis/mo_coef.gz -4b752f0c6bd89811f15963699a6323a0 LiO.ezfio/mo_basis/mo_label -c9d2e4f9d10db875d4396ee02bce67cb LiO.ezfio/mo_basis/mo_tot_num -029782675c7e3968c4e433c05ce252d8 LiO.ezfio/nuclei/nucl_charge.gz -43462a48c745dd138cb120d861e78b0a LiO.ezfio/nuclei/nucl_coord.gz -b8d55a162b3e0811e1c93a1c6f157817 LiO.ezfio/nuclei/nucl_num -9104e54c37d062209b247e0132dbb74b LiO.ezfio/output/empty diff --git a/data/inputs/LiOH.md5 b/data/inputs/LiOH.md5 deleted file mode 100644 index 9ba3896e..00000000 --- a/data/inputs/LiOH.md5 +++ /dev/null @@ -1,23 +0,0 @@ -194605ebbbee01b9a61b8ae970235302 LiOH.ezfio/ao_basis/ao_coef.gz -d28ffc3306ada9efd489b4cf74bc9797 LiOH.ezfio/ao_basis/ao_expo.gz -3898f79b14b30190aca3544c5f00b463 LiOH.ezfio/ao_basis/ao_nucl.gz -ea2a34d42beeb57bfa1b3f55ec5280ef LiOH.ezfio/ao_basis/ao_num -957382f29872a6cad2c422baf29c24df LiOH.ezfio/ao_basis/ao_power.gz -46f107942feb66ae7dc37f87b4ba9343 LiOH.ezfio/ao_basis/ao_prim_num.gz -9104e54c37d062209b247e0132dbb74b LiOH.ezfio/bielec_integrals/direct -9104e54c37d062209b247e0132dbb74b LiOH.ezfio/bielec_integrals/read_ao_integrals -0eaedcd23870922f3fb86e923618ebe9 LiOH.ezfio/bielec_integrals/threshold_ao -9104e54c37d062209b247e0132dbb74b LiOH.ezfio/bielec_integrals/write_ao_integrals -503018260a2f6fc8557fcf29300fa8bb LiOH.ezfio/electrons/elec_alpha_num -503018260a2f6fc8557fcf29300fa8bb LiOH.ezfio/electrons/elec_beta_num -81cf76e642d289c65baca4364a332d08 LiOH.ezfio/ezfio/creation -7f367b65714301b397509954da600ecf LiOH.ezfio/ezfio/library -c9d2e4f9d10db875d4396ee02bce67cb LiOH.ezfio/hartree_fock/n_it_scf_max -872740f77c4607493a0cf5740c3dfddf LiOH.ezfio/hartree_fock/thresh_scf -f2a6bf311b17b3f81d592cbd51ace478 LiOH.ezfio/mo_basis/mo_coef.gz -4b752f0c6bd89811f15963699a6323a0 LiOH.ezfio/mo_basis/mo_label -ea2a34d42beeb57bfa1b3f55ec5280ef LiOH.ezfio/mo_basis/mo_tot_num -f9ba1cde334a2de08fe79adb97134166 LiOH.ezfio/nuclei/nucl_charge.gz -d627a5921db58a9a03e62835d725ad19 LiOH.ezfio/nuclei/nucl_coord.gz -fc7192d47339d0d2b75886b578c1b041 LiOH.ezfio/nuclei/nucl_num -9104e54c37d062209b247e0132dbb74b LiOH.ezfio/output/empty diff --git a/data/inputs/Makefile b/data/inputs/Makefile deleted file mode 100644 index fdd82ce5..00000000 --- a/data/inputs/Makefile +++ /dev/null @@ -1,15 +0,0 @@ -all_ezfio: $(shell ls *.md5 | sed 's/\.md5/\.ezfio/') - @printf '\nCreated EZFIO directories\n' - -all_md5: $(shell ls -d *.ezfio | sed 's/\.ezfio/\.md5/') - @printf '\nCreated md5 files\n' - -FORCE: - -%.md5: FORCE - @archive_ezfio.sh $*.ezfio - @printf '.' - -%.ezfio: FORCE - @unarchive_ezfio.sh $*.md5 - @printf '.' diff --git a/data/inputs/Mg+.md5 b/data/inputs/Mg+.md5 deleted file mode 100644 index 9099de1a..00000000 --- a/data/inputs/Mg+.md5 +++ /dev/null @@ -1,23 +0,0 @@ -b7a10829ac98002efd16eecf00ec9a8f Mg+.ezfio/ao_basis/ao_coef.gz -aefe0c3eaff53eea9704856a30298866 Mg+.ezfio/ao_basis/ao_expo.gz -b2b7acc292e1a19df00c13ca7b423ba3 Mg+.ezfio/ao_basis/ao_nucl.gz -a62103800a061f58b2b696f7c5119e54 Mg+.ezfio/ao_basis/ao_num -868cc17c637c0d8688d171dc81c0ba25 Mg+.ezfio/ao_basis/ao_power.gz -3d506688393ee9663f164796ac0ccffe Mg+.ezfio/ao_basis/ao_prim_num.gz -9104e54c37d062209b247e0132dbb74b Mg+.ezfio/bielec_integrals/direct -9104e54c37d062209b247e0132dbb74b Mg+.ezfio/bielec_integrals/read_ao_integrals -0eaedcd23870922f3fb86e923618ebe9 Mg+.ezfio/bielec_integrals/threshold_ao -9104e54c37d062209b247e0132dbb74b Mg+.ezfio/bielec_integrals/write_ao_integrals -503018260a2f6fc8557fcf29300fa8bb Mg+.ezfio/electrons/elec_alpha_num -d765d41448fe246fcc034b66e2768837 Mg+.ezfio/electrons/elec_beta_num -f33138f33a3baac41e36a2a9cfd25932 Mg+.ezfio/ezfio/creation -7f367b65714301b397509954da600ecf Mg+.ezfio/ezfio/library -c9d2e4f9d10db875d4396ee02bce67cb Mg+.ezfio/hartree_fock/n_it_scf_max -872740f77c4607493a0cf5740c3dfddf Mg+.ezfio/hartree_fock/thresh_scf -4eb219cb55a89cdf2d0a21733e46db6c Mg+.ezfio/mo_basis/mo_coef.gz -4b752f0c6bd89811f15963699a6323a0 Mg+.ezfio/mo_basis/mo_label -a62103800a061f58b2b696f7c5119e54 Mg+.ezfio/mo_basis/mo_tot_num -9788dc790cb13534c36a36e94b5b9bc4 Mg+.ezfio/nuclei/nucl_charge.gz -d41897086203f313db92728f05b4612b Mg+.ezfio/nuclei/nucl_coord.gz -765e1f05dd3fbab8c7ebefaf2f1813e4 Mg+.ezfio/nuclei/nucl_num -9104e54c37d062209b247e0132dbb74b Mg+.ezfio/output/empty diff --git a/data/inputs/Mg.md5 b/data/inputs/Mg.md5 deleted file mode 100644 index 9755621b..00000000 --- a/data/inputs/Mg.md5 +++ /dev/null @@ -1,23 +0,0 @@ -5cc4b80bf6cd534381e69e1c71de33c7 Mg.ezfio/ao_basis/ao_coef.gz -95dbe8359bc8174fc959cabf38d33ffe Mg.ezfio/ao_basis/ao_expo.gz -17aafb76753938a38008c01f94f846d8 Mg.ezfio/ao_basis/ao_nucl.gz -a62103800a061f58b2b696f7c5119e54 Mg.ezfio/ao_basis/ao_num -72eeb447f8188297bcb4f9ab0f6b83fb Mg.ezfio/ao_basis/ao_power.gz -613e3e64a1bb0b21c76d0444f938cb92 Mg.ezfio/ao_basis/ao_prim_num.gz -9104e54c37d062209b247e0132dbb74b Mg.ezfio/bielec_integrals/direct -9104e54c37d062209b247e0132dbb74b Mg.ezfio/bielec_integrals/read_ao_integrals -0eaedcd23870922f3fb86e923618ebe9 Mg.ezfio/bielec_integrals/threshold_ao -9104e54c37d062209b247e0132dbb74b Mg.ezfio/bielec_integrals/write_ao_integrals -503018260a2f6fc8557fcf29300fa8bb Mg.ezfio/electrons/elec_alpha_num -503018260a2f6fc8557fcf29300fa8bb Mg.ezfio/electrons/elec_beta_num -f33138f33a3baac41e36a2a9cfd25932 Mg.ezfio/ezfio/creation -7f367b65714301b397509954da600ecf Mg.ezfio/ezfio/library -c9d2e4f9d10db875d4396ee02bce67cb Mg.ezfio/hartree_fock/n_it_scf_max -872740f77c4607493a0cf5740c3dfddf Mg.ezfio/hartree_fock/thresh_scf -218af19ba782fd0251aa775953243c43 Mg.ezfio/mo_basis/mo_coef.gz -4b752f0c6bd89811f15963699a6323a0 Mg.ezfio/mo_basis/mo_label -a62103800a061f58b2b696f7c5119e54 Mg.ezfio/mo_basis/mo_tot_num -e4a540853850845f754943da4543bc47 Mg.ezfio/nuclei/nucl_charge.gz -9676fa167a86c42886fd7b2cd19e8445 Mg.ezfio/nuclei/nucl_coord.gz -765e1f05dd3fbab8c7ebefaf2f1813e4 Mg.ezfio/nuclei/nucl_num -9104e54c37d062209b247e0132dbb74b Mg.ezfio/output/empty diff --git a/data/inputs/MgCl.md5 b/data/inputs/MgCl.md5 deleted file mode 100644 index deea1506..00000000 --- a/data/inputs/MgCl.md5 +++ /dev/null @@ -1,23 +0,0 @@ -ecf2bbb6d188ca2720e4ec5ce31a33c4 MgCl.ezfio/ao_basis/ao_coef.gz -9509211dff9892c40610115694a14f98 MgCl.ezfio/ao_basis/ao_expo.gz -d3421c7e0df1a27e844f2c866344369b MgCl.ezfio/ao_basis/ao_nucl.gz -2d176e3fd2a2bc8ed352f827d87ded6b MgCl.ezfio/ao_basis/ao_num -db1774d23a871c66baf53c656bf05ced MgCl.ezfio/ao_basis/ao_power.gz -6ecb5ad9773729a5b928037f926cdba2 MgCl.ezfio/ao_basis/ao_prim_num.gz -9104e54c37d062209b247e0132dbb74b MgCl.ezfio/bielec_integrals/direct -9104e54c37d062209b247e0132dbb74b MgCl.ezfio/bielec_integrals/read_ao_integrals -0eaedcd23870922f3fb86e923618ebe9 MgCl.ezfio/bielec_integrals/threshold_ao -9104e54c37d062209b247e0132dbb74b MgCl.ezfio/bielec_integrals/write_ao_integrals -8d835c17bb93dc4b67ed4ec1d7197ffa MgCl.ezfio/electrons/elec_alpha_num -757c9248d7ddb2778d3df1b1ba938d15 MgCl.ezfio/electrons/elec_beta_num -795cad23d8b99374b24ab79bbbfdce5e MgCl.ezfio/ezfio/creation -7f367b65714301b397509954da600ecf MgCl.ezfio/ezfio/library -c9d2e4f9d10db875d4396ee02bce67cb MgCl.ezfio/hartree_fock/n_it_scf_max -872740f77c4607493a0cf5740c3dfddf MgCl.ezfio/hartree_fock/thresh_scf -05eed6d3dc729e1883321003542ad889 MgCl.ezfio/mo_basis/mo_coef.gz -4b752f0c6bd89811f15963699a6323a0 MgCl.ezfio/mo_basis/mo_label -2d176e3fd2a2bc8ed352f827d87ded6b MgCl.ezfio/mo_basis/mo_tot_num -8647fc7f85e44f08b9e4edea0d9f7494 MgCl.ezfio/nuclei/nucl_charge.gz -fd652643c581d3dbb4f6bc10b2c11ff4 MgCl.ezfio/nuclei/nucl_coord.gz -b8d55a162b3e0811e1c93a1c6f157817 MgCl.ezfio/nuclei/nucl_num -9104e54c37d062209b247e0132dbb74b MgCl.ezfio/output/empty diff --git a/data/inputs/MgH.md5 b/data/inputs/MgH.md5 deleted file mode 100644 index b51429d1..00000000 --- a/data/inputs/MgH.md5 +++ /dev/null @@ -1,23 +0,0 @@ -753fd489f259175f3ffb9e027e053c7d MgH.ezfio/ao_basis/ao_coef.gz -c3f08f1b9e0710ad0ea309556ae30856 MgH.ezfio/ao_basis/ao_expo.gz -4420b534eeab220c3780e444ea5e18d6 MgH.ezfio/ao_basis/ao_nucl.gz -451c4341193e051f7bce31747b7857ac MgH.ezfio/ao_basis/ao_num -7a41fd91f22eefabd08b8e693f6a487a MgH.ezfio/ao_basis/ao_power.gz -ca1435d72b3d98b1af3d21996d2b089a MgH.ezfio/ao_basis/ao_prim_num.gz -9104e54c37d062209b247e0132dbb74b MgH.ezfio/bielec_integrals/direct -9104e54c37d062209b247e0132dbb74b MgH.ezfio/bielec_integrals/read_ao_integrals -0eaedcd23870922f3fb86e923618ebe9 MgH.ezfio/bielec_integrals/threshold_ao -9104e54c37d062209b247e0132dbb74b MgH.ezfio/bielec_integrals/write_ao_integrals -4e94260b47ac90ce146cf693b6ea796f MgH.ezfio/electrons/elec_alpha_num -503018260a2f6fc8557fcf29300fa8bb MgH.ezfio/electrons/elec_beta_num -81cf76e642d289c65baca4364a332d08 MgH.ezfio/ezfio/creation -7f367b65714301b397509954da600ecf MgH.ezfio/ezfio/library -c9d2e4f9d10db875d4396ee02bce67cb MgH.ezfio/hartree_fock/n_it_scf_max -872740f77c4607493a0cf5740c3dfddf MgH.ezfio/hartree_fock/thresh_scf -87c08de860afdf45e71825b6c97bb508 MgH.ezfio/mo_basis/mo_coef.gz -4b752f0c6bd89811f15963699a6323a0 MgH.ezfio/mo_basis/mo_label -451c4341193e051f7bce31747b7857ac MgH.ezfio/mo_basis/mo_tot_num -147f6b0dfacec86ae4c47662812c5e89 MgH.ezfio/nuclei/nucl_charge.gz -d55c7e0f661a59a1440fd98ff872e72a MgH.ezfio/nuclei/nucl_coord.gz -b8d55a162b3e0811e1c93a1c6f157817 MgH.ezfio/nuclei/nucl_num -9104e54c37d062209b247e0132dbb74b MgH.ezfio/output/empty diff --git a/data/inputs/MgS.md5 b/data/inputs/MgS.md5 deleted file mode 100644 index 2d6cecb4..00000000 --- a/data/inputs/MgS.md5 +++ /dev/null @@ -1,23 +0,0 @@ -0d3fb080f4704e93cf6e83636fc57ddc MgS.ezfio/ao_basis/ao_coef.gz -719e7d98d601662874f140c943de140d MgS.ezfio/ao_basis/ao_expo.gz -30b1755ef48169ee75104e38415333f9 MgS.ezfio/ao_basis/ao_nucl.gz -2d176e3fd2a2bc8ed352f827d87ded6b MgS.ezfio/ao_basis/ao_num -a3e655d22e2aac18668957f59767ad3b MgS.ezfio/ao_basis/ao_power.gz -f76d6fd5736ed86461ef96eea2196985 MgS.ezfio/ao_basis/ao_prim_num.gz -9104e54c37d062209b247e0132dbb74b MgS.ezfio/bielec_integrals/direct -9104e54c37d062209b247e0132dbb74b MgS.ezfio/bielec_integrals/read_ao_integrals -0eaedcd23870922f3fb86e923618ebe9 MgS.ezfio/bielec_integrals/threshold_ao -9104e54c37d062209b247e0132dbb74b MgS.ezfio/bielec_integrals/write_ao_integrals -757c9248d7ddb2778d3df1b1ba938d15 MgS.ezfio/electrons/elec_alpha_num -757c9248d7ddb2778d3df1b1ba938d15 MgS.ezfio/electrons/elec_beta_num -fe9d6554292588b373eec94d01dea0b2 MgS.ezfio/ezfio/creation -7f367b65714301b397509954da600ecf MgS.ezfio/ezfio/library -c9d2e4f9d10db875d4396ee02bce67cb MgS.ezfio/hartree_fock/n_it_scf_max -872740f77c4607493a0cf5740c3dfddf MgS.ezfio/hartree_fock/thresh_scf -41bb2f5baa970269b6db47c31cb60d52 MgS.ezfio/mo_basis/mo_coef.gz -4b752f0c6bd89811f15963699a6323a0 MgS.ezfio/mo_basis/mo_label -2d176e3fd2a2bc8ed352f827d87ded6b 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mode 100644 index 768e7518..00000000 --- a/data/inputs/N.md5 +++ /dev/null @@ -1,23 +0,0 @@ -fe77765926fedb578b03520f7e3fed26 N.ezfio/ao_basis/ao_coef.gz -7325efd0b8881432a47801bf582ea422 N.ezfio/ao_basis/ao_expo.gz -247c170f544d21f228c7ca5ba745ac07 N.ezfio/ao_basis/ao_nucl.gz -8d835c17bb93dc4b67ed4ec1d7197ffa N.ezfio/ao_basis/ao_num -0cec6d8f401cde652d0794fd107edefa N.ezfio/ao_basis/ao_power.gz -2acd24087d52265d9b6be31ab096ee70 N.ezfio/ao_basis/ao_prim_num.gz -9104e54c37d062209b247e0132dbb74b N.ezfio/bielec_integrals/direct -9104e54c37d062209b247e0132dbb74b N.ezfio/bielec_integrals/read_ao_integrals -0eaedcd23870922f3fb86e923618ebe9 N.ezfio/bielec_integrals/threshold_ao -9104e54c37d062209b247e0132dbb74b N.ezfio/bielec_integrals/write_ao_integrals -d765d41448fe246fcc034b66e2768837 N.ezfio/electrons/elec_alpha_num -b8d55a162b3e0811e1c93a1c6f157817 N.ezfio/electrons/elec_beta_num -d1c6db31ca3895c3906680120e4dfb74 N.ezfio/ezfio/creation -7f367b65714301b397509954da600ecf 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