diff --git a/.travis.yml b/.travis.yml index e547713d..f451f1d6 100644 --- a/.travis.yml +++ b/.travis.yml @@ -24,8 +24,7 @@ python: script: - ./configure --production ./config/gfortran.cfg - - source ./quantum_package.rc - - qp_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD - - ninja - - cd ocaml ; make ; cd - - - cd test ; bats bats/qp.bats + - source ./quantum_package.rc ; qp_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD + - source ./quantum_package.rc ; ninja + - source ./quantum_package.rc ; cd ocaml ; make ; cd - + - source ./quantum_package.rc ; cd tests ; bats bats/qp.bats diff --git a/ocaml/.gitignore b/ocaml/.gitignore index 761a0130..2ad52540 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -17,6 +17,8 @@ qp_edit qp_edit.ml qp_edit.native qp_print +qp_print_basis +qp_print_basis.native qp_print.native qp_run qp_run.native diff --git a/ocaml/Basis.ml b/ocaml/Basis.ml index 5b8d9d14..237e5547 100644 --- a/ocaml/Basis.ml +++ b/ocaml/Basis.ml @@ -1,7 +1,7 @@ -open Core.Std;; -open Qptypes;; +open Core.Std +open Qptypes -type t = (Gto.t * Nucl_number.t) list with sexp;; +type t = (Gto.t * Nucl_number.t) list with sexp (** Read all the basis functions of an element *) let read in_channel at_number = @@ -12,7 +12,7 @@ let read in_channel at_number = with | Gto.End_Of_Basis -> List.rev result in read [] -;; + (** Find an element in the basis set file *) let find in_channel element = @@ -27,13 +27,13 @@ let find in_channel element = | Element.ElementError _ -> () done ; !element_read -;; + (** Read an element from the file *) let read_element in_channel at_number element = ignore (find in_channel element) ; - read in_channel at_number ; -;; + read in_channel at_number + let to_string b = let new_nucleus n = @@ -55,9 +55,9 @@ let to_string b = in do_work [new_nucleus 1] 1 b |> String.concat ~sep:"\n" -;; -include To_md5;; + +include To_md5 let to_md5 = to_md5 sexp_of_t -;; + diff --git a/test/bats/qp.bats b/tests/bats/qp.bats similarity index 100% rename from test/bats/qp.bats rename to tests/bats/qp.bats diff --git a/test/input/HBO.out b/tests/input/HBO.out similarity index 100% rename from test/input/HBO.out rename to tests/input/HBO.out diff --git a/test/input/HBO.xyz b/tests/input/HBO.xyz similarity index 100% rename from test/input/HBO.xyz rename to tests/input/HBO.xyz diff --git a/test/input/h2o.log b/tests/input/h2o.log similarity index 100% rename from test/input/h2o.log rename to tests/input/h2o.log diff --git a/test/input/h2o.xyz b/tests/input/h2o.xyz similarity index 100% rename from test/input/h2o.xyz rename to tests/input/h2o.xyz