diff --git a/Makefile b/Makefile index dc58ec9..d0f4fd5 100644 --- a/Makefile +++ b/Makefile @@ -5,18 +5,18 @@ MAKEFLAGS += --no-builtin-rules .SUFFIXES: DIRS=$(shell ls */README.org | sed "s|/README.org||g") -DOCS=$(patsubst %, docs/%.html, $(DIRS)) +DOCS=$(patsubst %, docs/%.html, $(DIRS)) docs/index.html .PHONY: default build install uninstall test clean doc -default: build +default: doc build +docs/index.html: docs/index.org + - ./bin/build_doc.sh docs -docs/%.html: %/README.org %/lib/*.ml %/lib/*.mli %/test/*.ml - - echo $^ +docs/%.html: %/*.org %/lib/*.ml %/lib/*.mli %/test/*.ml - ./bin/tangle.sh $* - ./bin/build_doc.sh $* - - ./bin/build_doc.sh docs doc: $(DOCS) diff --git a/docs/index.html b/docs/index.html index 89f88a5..c70c6ee 100644 --- a/docs/index.html +++ b/docs/index.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + QCaml documentation @@ -225,6 +225,37 @@

QCaml documentation

+
+

Table of Contents

+
+ +
+
+

+QCaml is an OCaml library for writing quantum chemistry codes. +It is written using literate programming with org-mode. +

+ +

+To use it interactively in the top level or in a Jupyter or org-mode +notebook, use +

+ +
+
#require "qcaml.top" ;;
+
+
+ +

+This loads all the sub-libraries provided with QCaml, and installs +the pretty printers. +

+ +
+

1 Documentation of Modules

+
- Ao
 - Common
@@ -241,9 +272,11 @@
+
+

Author: Anthony Scemama

-

Created: 2021-01-01 Fri 18:06

+

Created: 2021-01-01 Fri 18:35

Validate

diff --git a/docs/index.org b/docs/index.org index 78e404e..a64dc71 100644 --- a/docs/index.org +++ b/docs/index.org @@ -1,6 +1,22 @@ #+TITLE: QCaml documentation #+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup + + QCaml is an OCaml library for writing quantum chemistry codes. + It is written using literate programming with org-mode. + + To use it interactively in the top level or in a Jupyter or org-mode + notebook, use + + #+begin_src ocaml +#require "qcaml.top" ;; + #+end_src + + This loads all the sub-libraries provided with QCaml, and installs + the pretty printers. + +* Documentation of Modules + #+NAME: list #+begin_src sh :exports results :results org ls ../*/README.org \ diff --git a/docs/perturbation.html b/docs/perturbation.html index 6f83e50..e316aa7 100644 --- a/docs/perturbation.html +++ b/docs/perturbation.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + Perturbation @@ -229,31 +229,31 @@

Table of Contents

-
"Perturbation theory"
+
"Perturbation theory"
-
-

1 MP2

+
+

1 MP2

-
-

1.1 Type

+
+

1.1 Type

type t
@@ -262,8 +262,8 @@
-
-

1.2 Creation

+
+

1.2 Creation

val make : frozen_core:Mo.Frozen_core.t -> Mo.Basis.t -> t
@@ -286,17 +286,17 @@
 
 
 
-
+
 let mp2 =
-  Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small molecule)) mo_basis
+  Perturbation.Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small nuclei)) mo_basis
   ;;
-- : Mp2.t : <abstr>
+val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523
-
-

1.3 Access

+
+

1.3 Access

val energy      : t -> float
@@ -331,14 +331,14 @@ let mp2 =
 
 
 
-
+
-
-

1.4 Printers

+
+

1.4 Printers

val pp : Format.formatter -> t -> unit
@@ -347,14 +347,14 @@ let mp2 =
-
-

1.5 Tests

+
+

1.5 Tests

Author: Anthony Scemama

-

Created: 2021-01-01 Fri 17:56

+

Created: 2021-01-01 Fri 18:28

Validate

diff --git a/perturbation/lib/mp2.ml b/perturbation/lib/mp2.ml index a7ab890..6586cb6 100644 --- a/perturbation/lib/mp2.ml +++ b/perturbation/lib/mp2.ml @@ -12,9 +12,9 @@ type t = { * * #+begin_example * let mp2 = - * Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small molecule)) mo_basis + * Perturbation.Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small nuclei)) mo_basis * ;; - * - : Mp2.t : + * val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523 * #+end_example *) diff --git a/perturbation/mp2.org b/perturbation/mp2.org index 4bf9a51..773de2f 100644 --- a/perturbation/mp2.org +++ b/perturbation/mp2.org @@ -38,9 +38,9 @@ val make : frozen_core:Mo.Frozen_core.t -> Mo.Basis.t -> t #+begin_example let mp2 = - Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small molecule)) mo_basis + Perturbation.Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small nuclei)) mo_basis ;; -- : Mp2.t : +val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523 #+end_example #+begin_src ocaml :tangle (eval ml) :exports none @@ -127,7 +127,6 @@ let mo_basis t = t.mo_basis let frozen_core t = t.frozen_core #+end_src - ** Printers #+begin_src ocaml :tangle (eval mli)