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quantum_package/ocaml
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Anthony Scemama 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
2015-01-16 00:48:09 +01:00
..
_tags Prepare for documentation 2014-10-27 01:23:04 +01:00
Atom.ml Introduces Rst_string type 2014-10-29 22:13:03 +01:00
Atom.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Basis.ml Working on qp_edit 2014-10-29 00:12:45 +01:00
Basis.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Bit.ml Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Bit.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Bitlist.ml Determinants are read from rst file 2014-11-03 15:37:02 +01:00
Bitlist.mli Determinants are read from rst file 2014-11-03 15:37:02 +01:00
Charge.ml Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
Charge.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Determinant.ml Write electrons with qp_edit 2014-11-04 00:39:10 +01:00
Determinant.mli Determinants check the nb of alpha and beta electrons 2014-11-04 00:10:17 +01:00
Element.ml Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Element.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Excitation.ml Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Excitation.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Generic_input_of_rst.ml Now ocaml compiles again 2014-11-12 21:58:13 +01:00
Gto.ml Corrected bug with D in doubles in basis files 2014-12-09 22:17:46 +01:00
Gto.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Input_ao_basis.ml save energy in ezfio 2015-01-06 19:12:17 +01:00
Input_bi_integrals.ml Improved qp_edit 2014-11-27 23:05:26 +01:00
Input_bitmasks.ml Improved qp_edit 2014-11-27 23:05:26 +01:00
Input_cis.ml Improved qp_edit 2014-11-27 23:05:26 +01:00
Input_cisd_sc2.ml Improved qp_edit 2014-11-27 23:05:26 +01:00
Input_determinants.ml Better qp_edit.ml for errors in determinants 2015-01-08 00:19:51 +01:00
Input_electrons.ml Improved qp_edit 2014-11-27 23:05:26 +01:00
Input_full_ci.ml Improved qp_edit 2014-11-27 23:05:26 +01:00
Input_hartree_fock.ml Improved qp_edit 2014-11-27 23:05:26 +01:00
Input_mo_basis.ml Added MD5 key in AOs for check in MOs 2014-12-26 00:17:34 +01:00
Input_nuclei.ml Improved qp_edit 2014-11-27 23:05:26 +01:00
Input.ml Added Input_nuclei.ml 2014-10-24 00:42:07 +02:00
Long_basis.ml Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Long_basis.mli Improved AO basis printing 2014-10-26 12:46:17 +01:00
Makefile A lot of cleaning. Removed CIS_dressed. 2015-01-15 14:00:00 +01:00
MO_class.ml Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
MO_class.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
MO_label.ml Added MD5 key in AOs for check in MOs 2014-12-26 00:17:34 +01:00
MO_label.mli Determinants are read from rst file 2014-11-03 15:37:02 +01:00
Molecule.ml Less EZFIO I/O 2014-10-30 16:26:31 +01:00
Molecule.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Multiplicity.ml Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
Multiplicity.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Point3d.ml Printing of xyz in qp_edit 2014-10-29 18:55:31 +01:00
Point3d.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Primitive.ml Cleaning 2014-10-27 01:14:18 +01:00
Primitive.mli Cleaning 2014-10-27 01:14:18 +01:00
qp_basis_clean.ml Added qp_basis_clean.ml 2014-12-11 00:54:19 +01:00
qp_create_ezfio_from_xyz.ml Added /home/scemama/quantum_package/scripts/make_binary.sh 2015-01-16 00:48:09 +01:00
qp_edit.ml Better qp_edit.ml for errors in determinants 2015-01-08 00:19:51 +01:00
qp_print.ml Improved qp_edit 2014-11-27 23:05:26 +01:00
qp_run.ml Repaired qp_run 2015-01-10 00:28:44 +01:00
qp_set_ddci.ml Removed active-virtual in qp_set_ddci 2014-10-24 23:36:35 +02:00
qp_set_mo_class.ml Working on ocaml input 2014-10-18 00:10:25 +02:00
Qpackage.ml Working on ocaml input 2014-10-18 00:10:25 +02:00
qptypes_generator.ml save energy in ezfio 2015-01-06 19:12:17 +01:00
Qputils.ml Improved AO basis printing 2014-10-26 12:46:17 +01:00
Range.ml Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
Range.mli Cleaning 2014-10-27 01:14:18 +01:00
README_qp_edit.rst qp_edit fails better 2014-11-12 17:17:44 +01:00
README.rst Link in ocaml/README.rst 2014-11-12 11:27:03 +01:00
Symmetry.ml Cleaning 2014-10-27 01:14:18 +01:00
Symmetry.mli Cleaning 2014-10-27 01:14:18 +01:00
test_atom.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
test_basis.ml Now ocaml compiles again 2014-11-12 21:58:13 +01:00
test_bitlist.ml A lot of cleaning. Removed CIS_dressed. 2015-01-15 14:00:00 +01:00
test_determinants.ml Determinants check the nb of alpha and beta electrons 2014-11-04 00:10:17 +01:00
test_elements.ml Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
test_excitation.ml Changing qp_set_mo_class.ml. Not finished yet 2014-09-16 18:58:42 +02:00
test_gto.ml Improved AO basis printing 2014-10-26 12:46:17 +01:00
test_input.ml Improved qp_edit 2014-11-27 23:05:26 +01:00
test_mo_label.ml pretty printing of MOs 2014-10-29 16:56:16 +01:00
test_molecule.ml Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
test_point3d.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
To_md5.ml Forgot To_md5.ml in previous commits 2014-10-27 22:00:36 +01:00
Units.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
Units.mli Cleaning 2014-10-27 01:14:18 +01:00

README.rst 

===============
Ocaml scripts
===============

This directory contains all the scripts that control the input/output
with the user.

All executables start with `qp_` and all tests start with `test_`. Modules
file names start with a capital letter.

Info on how to extend the `qp_edit` tool is given in
`README_qp_edit.rst <https://github.com/LCPQ/quantum_package/blob/master/ocaml/README_qp_edit.rst>`_.