mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-07 06:33:39 +01:00
Removed org-mode
This commit is contained in:
parent
7eba47e0a4
commit
5c0b356b6c
@ -1,20 +0,0 @@
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#+TITLE: Developper's instructions
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* General
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||||
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||||
The developper writes org-mode files, and the OCaml files are produced
|
||||
by running the ~make~ command. Then, the OCaml files are compiled
|
||||
using ~dune~.
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||||
|
||||
In each directory, the =README.org= file is the entry point. It
|
||||
contains the script to generate the dune files, which should be
|
||||
created by executing ~Ctrl-C Ctrl-C~ in the appropriate code block.
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||||
|
||||
If necessary, some pure OCaml files can be added in the =lib=
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||||
directory.
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||||
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* Basis
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||||
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- =Basis_poly= is a polymorphic basis
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- =Basis_gaussian= contains the basis and integrals
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- =Gaussian.Basis= is the actual Gaussian basis
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24
Makefile
24
Makefile
@ -4,27 +4,25 @@
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MAKEFLAGS += --no-builtin-rules
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.SUFFIXES:
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DIRS=$(shell ls */README.org | sed "s|/README.org||g")
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DOCS=$(patsubst %, docs/%.html, $(DIRS)) docs/index.html
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.PHONY: default build install uninstall test clean
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||||
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||||
.PHONY: default build install uninstall test clean doc
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default: build
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||||
default: doc build
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docs/%.html: %/*.org %/lib/*.ml %/lib/*.mli %/test/*.ml
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- ./bin/tangle.sh $*
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docs/top.html: */*.org */lib/*.ml */lib/*.mli
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- ./bin/tangle.sh top
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doc: $(DOCS)
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build: doc
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build:
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top/install_printers.sh > top/lib/install_printers.ml
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dune build
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build-prof:
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top/install_printers.sh > top/lib/install_printers.ml
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dune build --workspace=dune-workspace.profile
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||||
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test:
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||||
dune runtest -f
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||||
test-prof:
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||||
dune runtest -f --workspace=dune-workspace.profile
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||||
|
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install:
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dune install
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||||
|
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10
README.md
10
README.md
@ -33,7 +33,7 @@ How to build the project
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||||
Run `make` to compile the libraries and executables that are
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||||
meant to be installed.
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||||
```
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$ make -j
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$ make
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||||
```
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||||
|
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How to run tests
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||||
@ -83,3 +83,11 @@ For more information on `opam pin`, please consult the opam documentation.
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||||
The advantage of the opam-based method is that other opam packages can
|
||||
depend on this one, and opam will recompile them automatically as
|
||||
necessary.
|
||||
|
||||
|
||||
Profiling
|
||||
---------
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||||
|
||||
The Landmarks memory profiler can be used.
|
||||
|
||||
|
||||
|
||||
@ -1,94 +0,0 @@
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#+TITLE: Atomic Orbitals
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#+SETUPFILE: ../docs/theme.setup
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||||
|
||||
* Summary
|
||||
|
||||
#+name: synopsis
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||||
#+begin_src ocaml :exports none :results value
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||||
"Atomic basis set"
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||||
#+end_src
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||||
|
||||
#+RESULTS: synopsis
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||||
: Atomic basis set
|
||||
|
||||
This modules contains the data structures used to characterize the
|
||||
atomic basis set.
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
name = name.split('/')[-2]
|
||||
synopsis = """
|
||||
<<synopsis>>
|
||||
"""
|
||||
|
||||
with open(dune,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name {name})
|
||||
(public_name qcaml.{name})
|
||||
(synopsis {synopsis} )
|
||||
<<dependencies>>
|
||||
<<noimplementation>>
|
||||
<<c-files>>
|
||||
)
|
||||
<<lex-yacc>>
|
||||
""")
|
||||
|
||||
with open(dunetest,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name test_{name})
|
||||
(synopsis "Test for {name} library")
|
||||
(libraries
|
||||
alcotest
|
||||
trexio
|
||||
qcaml.{name}
|
||||
)
|
||||
)
|
||||
""")
|
||||
#+end_src
|
||||
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.common
|
||||
qcaml.particles
|
||||
qcaml.gaussian
|
||||
qcaml.gaussian_integrals
|
||||
qcaml.operators
|
||||
)
|
||||
(instrumentation (backend landmarks))
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
(modules_without_implementation ao_dim)
|
||||
#+end_src
|
||||
|
||||
** Extra C files
|
||||
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Parser files
|
||||
|
||||
#+name: lex-yacc
|
||||
#+begin_src elisp
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||||
#+end_src
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,10 +1,7 @@
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||||
|
||||
(library
|
||||
(name ao)
|
||||
(public_name qcaml.ao)
|
||||
(synopsis
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||||
"Atomic basis set"
|
||||
)
|
||||
(synopsis "Atomic basis set")
|
||||
(libraries
|
||||
qcaml.common
|
||||
qcaml.particles
|
||||
|
||||
@ -1,4 +1,3 @@
|
||||
|
||||
(library
|
||||
(name test_ao)
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||||
(synopsis "Test for ao library")
|
||||
|
||||
@ -1,95 +0,0 @@
|
||||
#+TITLE: Common
|
||||
#+SETUPFILE: ../docs/theme.setup
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||||
|
||||
* Summary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Utility functions used by all the other directories"
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||||
#+end_src
|
||||
|
||||
#+RESULTS: synopsis
|
||||
: Utility functions used by all the other directories
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
name = name.split('/')[-2]
|
||||
synopsis = """
|
||||
<<synopsis>>
|
||||
"""
|
||||
|
||||
with open(dune,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name {name})
|
||||
(public_name qcaml.{name})
|
||||
(synopsis {synopsis} )
|
||||
<<dependencies>>
|
||||
<<noimplementation>>
|
||||
<<c-files>>
|
||||
)
|
||||
<<lex-yacc>>
|
||||
""")
|
||||
|
||||
with open(dunetest,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name test_{name})
|
||||
(synopsis "Test for {name} library")
|
||||
(libraries
|
||||
alcotest
|
||||
unix
|
||||
qcaml.{name}
|
||||
)
|
||||
)
|
||||
""")
|
||||
#+end_src
|
||||
|
||||
** Dependencies
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
str
|
||||
zarith
|
||||
getopt
|
||||
unix
|
||||
)
|
||||
(instrumentation (backend landmarks))
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Extra C files
|
||||
|
||||
The ~util.c~ file contains small C snippets to add missing
|
||||
functionalities to OCaml, such as support for the ~popcnt~ instruction.
|
||||
|
||||
#+name: c-files
|
||||
#+begin_src elisp
|
||||
(c_names
|
||||
util
|
||||
)
|
||||
(c_flags (:standard)
|
||||
-Ofast -march=native -fPIC
|
||||
)
|
||||
#+end_src
|
||||
|
||||
** Parser
|
||||
|
||||
#+name: lex-yacc
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
@ -11,17 +11,17 @@ external gamma_float : float -> float
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||||
external popcnt : int64 -> int32 = "popcnt_bytecode" "popcnt"
|
||||
[@@unboxed] [@@noalloc]
|
||||
|
||||
let popcnt i = (popcnt [@inlined] ) i |> Int32.to_int
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||||
let[@inline] popcnt i = Int32.to_int (popcnt i)
|
||||
|
||||
external trailz : int64 -> int32 = "trailz_bytecode" "trailz" "int"
|
||||
[@@unboxed] [@@noalloc]
|
||||
|
||||
let trailz i = trailz i |> Int32.to_int
|
||||
let[@inline] trailz i = Int32.to_int (trailz i)
|
||||
|
||||
external leadz : int64 -> int32 = "leadz_bytecode" "leadz" "int"
|
||||
[@@unboxed] [@@noalloc]
|
||||
|
||||
let leadz i = leadz i |> Int32.to_int
|
||||
let[@inline] leadz i = Int32.to_int (leadz i)
|
||||
|
||||
|
||||
|
||||
|
||||
@ -8,7 +8,7 @@
|
||||
(homepage "https://gitlab.com/scemama/qcaml")
|
||||
(documentation "https://gitlab.com/scemama/qcaml")
|
||||
|
||||
(license "LGPL-2.1+ with OCaml linking exception")
|
||||
(license "LGPL-2.1-or-later")
|
||||
|
||||
(maintainers
|
||||
"Anthony Scemama <scemama@irsamc.ups-tlse.fr>"
|
||||
@ -34,7 +34,7 @@ in quantum chemistry.")
|
||||
zarith
|
||||
alcotest
|
||||
domainslib
|
||||
(landmarks-ppx (and :dev (>= 1.4)))
|
||||
; (landmarks-ppx (and :dev (>= 1.4)))
|
||||
)
|
||||
)
|
||||
|
||||
|
||||
14
dune-workspace.profile
Normal file
14
dune-workspace.profile
Normal file
@ -0,0 +1,14 @@
|
||||
(lang dune 2.9)
|
||||
|
||||
(context default)
|
||||
|
||||
(context
|
||||
(default
|
||||
(name profiling)
|
||||
(instrument_with landmarks)
|
||||
(env
|
||||
(_ (env-vars ("OCAML_LANDMARKS" "auto")))
|
||||
)
|
||||
)
|
||||
)
|
||||
|
||||
@ -1,88 +0,0 @@
|
||||
#+TITLE: Gaussian
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Gaussian basis sets"
|
||||
#+end_src
|
||||
|
||||
#+RESULTS: synopsis
|
||||
: Gaussian basis sets
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
name = name.split('/')[-2]
|
||||
synopsis = """
|
||||
<<synopsis>>
|
||||
"""
|
||||
|
||||
with open(dune,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name {name})
|
||||
(public_name qcaml.{name})
|
||||
(synopsis {synopsis} )
|
||||
<<dependencies>>
|
||||
<<noimplementation>>
|
||||
<<c-files>>
|
||||
)
|
||||
<<lex-yacc>>
|
||||
""")
|
||||
|
||||
with open(dunetest,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name test_{name})
|
||||
(synopsis "Test for {name} library")
|
||||
(libraries
|
||||
alcotest
|
||||
qcaml.{name}
|
||||
)
|
||||
)
|
||||
""")
|
||||
#+end_src
|
||||
|
||||
** Dependencies
|
||||
(instrumentation (backend landmarks))
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.common
|
||||
qcaml.particles
|
||||
)
|
||||
(instrumentation (backend landmarks))
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Extra C files
|
||||
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Parser files
|
||||
|
||||
#+name: lex-yacc
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,93 +0,0 @@
|
||||
#+TITLE: Gaussian integrals
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Integrals on the Gaussian basis sets"
|
||||
#+end_src
|
||||
|
||||
#+RESULTS: synopsis
|
||||
: Integrals on the Gaussian basis sets
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
name = name.split('/')[-2]
|
||||
synopsis = """
|
||||
<<synopsis>>
|
||||
"""
|
||||
|
||||
with open(dune,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name {name})
|
||||
(public_name qcaml.{name})
|
||||
(synopsis {synopsis} )
|
||||
<<dependencies>>
|
||||
<<noimplementation>>
|
||||
<<c-files>>
|
||||
)
|
||||
<<lex-yacc>>
|
||||
""")
|
||||
|
||||
with open(dunetest,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name test_{name})
|
||||
(synopsis "Test for {name} library")
|
||||
(libraries
|
||||
alcotest
|
||||
unix
|
||||
trexio
|
||||
domainslib
|
||||
qcaml.{name}
|
||||
)
|
||||
)
|
||||
""")
|
||||
#+end_src
|
||||
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.common
|
||||
qcaml.linear_algebra
|
||||
qcaml.gaussian
|
||||
qcaml.operators
|
||||
)
|
||||
(instrumentation (backend landmarks))
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
(modules_without_implementation matrix_on_basis)
|
||||
#+end_src
|
||||
|
||||
** Extra C files
|
||||
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Parser files
|
||||
|
||||
#+name: lex-yacc
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,87 +0,0 @@
|
||||
#+TITLE: Linear Algebra
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Linear algebra utilities of QCaml libraries"
|
||||
#+end_src
|
||||
|
||||
#+RESULTS: synopsis
|
||||
: Linear algebra utilities of QCaml libraries
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
name = name.split('/')[-2]
|
||||
synopsis = """
|
||||
<<synopsis>>
|
||||
"""
|
||||
|
||||
with open(dune,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name {name})
|
||||
(public_name qcaml.{name})
|
||||
(synopsis {synopsis} )
|
||||
<<dependencies>>
|
||||
<<noimplementation>>
|
||||
<<c-files>>
|
||||
)
|
||||
<<lex-yacc>>
|
||||
""")
|
||||
|
||||
with open(dunetest,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name test_{name})
|
||||
(synopsis "Test for {name} library")
|
||||
(libraries
|
||||
alcotest
|
||||
qcaml.{name}
|
||||
)
|
||||
)
|
||||
""")
|
||||
#+end_src
|
||||
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.common
|
||||
lacaml
|
||||
)
|
||||
(instrumentation (backend landmarks))
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Extra C files
|
||||
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Parser files
|
||||
|
||||
#+name: lex-yacc
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,86 +0,0 @@
|
||||
#+TITLE: Molecular orbitals
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Molecular orbitals"
|
||||
#+end_src
|
||||
|
||||
#+RESULTS: synopsis
|
||||
: Parameteried operators, such as F12 and range-separation
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
name = name.split('/')[-2]
|
||||
synopsis = """
|
||||
<<synopsis>>
|
||||
"""
|
||||
|
||||
with open(dune,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name {name})
|
||||
(public_name qcaml.{name})
|
||||
(synopsis {synopsis} )
|
||||
<<dependencies>>
|
||||
<<noimplementation>>
|
||||
<<c-files>>
|
||||
)
|
||||
<<lex-yacc>>
|
||||
""")
|
||||
|
||||
with open(dunetest,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name test_{name})
|
||||
(synopsis "Test for {name} library")
|
||||
(libraries
|
||||
alcotest
|
||||
qcaml.{name}
|
||||
)
|
||||
)
|
||||
""")
|
||||
#+end_src
|
||||
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.simulation
|
||||
)
|
||||
(instrumentation (backend landmarks))
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Extra C files
|
||||
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Parser files
|
||||
|
||||
#+name: lex-yacc
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,86 +0,0 @@
|
||||
#+TITLE: Operators
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Parameteried operators, such as F12 and range-separation"
|
||||
#+end_src
|
||||
|
||||
#+RESULTS: synopsis
|
||||
: Parameteried operators, such as F12 and range-separation
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
name = name.split('/')[-2]
|
||||
synopsis = """
|
||||
<<synopsis>>
|
||||
"""
|
||||
|
||||
with open(dune,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name {name})
|
||||
(public_name qcaml.{name})
|
||||
(synopsis {synopsis} )
|
||||
<<dependencies>>
|
||||
<<noimplementation>>
|
||||
<<c-files>>
|
||||
)
|
||||
<<lex-yacc>>
|
||||
""")
|
||||
|
||||
with open(dunetest,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name test_{name})
|
||||
(synopsis "Test for {name} library")
|
||||
(libraries
|
||||
alcotest
|
||||
qcaml.{name}
|
||||
)
|
||||
)
|
||||
""")
|
||||
#+end_src
|
||||
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.common
|
||||
)
|
||||
(instrumentation (backend landmarks))
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Extra C files
|
||||
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Parser files
|
||||
|
||||
#+name: lex-yacc
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,99 +0,0 @@
|
||||
#+TITLE: Common
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Information relative to particles (electrons and nuclei)"
|
||||
#+end_src
|
||||
|
||||
#+RESULTS: synopsis
|
||||
: Information relative to particles (electrons and nuclei)
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
name = name.split('/')[-2]
|
||||
synopsis = """
|
||||
<<synopsis>>
|
||||
"""
|
||||
|
||||
with open(dune,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name {name})
|
||||
(public_name qcaml.{name})
|
||||
(synopsis {synopsis} )
|
||||
<<dependencies>>
|
||||
<<noimplementation>>
|
||||
<<c-files>>
|
||||
)
|
||||
<<lex-yacc>>
|
||||
""")
|
||||
|
||||
with open(dunetest,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name test_{name})
|
||||
(synopsis "Test for {name} library")
|
||||
(libraries
|
||||
alcotest
|
||||
trexio
|
||||
qcaml.{name}
|
||||
)
|
||||
)
|
||||
""")
|
||||
#+end_src
|
||||
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
trexio
|
||||
qcaml.common
|
||||
)
|
||||
(instrumentation (backend landmarks))
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
(modules_without_implementation
|
||||
xyz_ast
|
||||
)
|
||||
#+end_src
|
||||
|
||||
** Extra C files
|
||||
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Parser files
|
||||
|
||||
#+name: lex-yacc
|
||||
#+begin_src elisp
|
||||
(ocamllex
|
||||
(modules
|
||||
nuclei_lexer
|
||||
))
|
||||
(ocamlyacc
|
||||
(modules
|
||||
xyz_parser
|
||||
))
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,87 +0,0 @@
|
||||
#+TITLE: Perturbation
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Perturbation theory"
|
||||
#+end_src
|
||||
|
||||
#+RESULTS: synopsis
|
||||
: Perturbation theory
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
name = name.split('/')[-2]
|
||||
synopsis = """
|
||||
<<synopsis>>
|
||||
"""
|
||||
|
||||
with open(dune,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name {name})
|
||||
(public_name qcaml.{name})
|
||||
(synopsis {synopsis} )
|
||||
<<dependencies>>
|
||||
<<noimplementation>>
|
||||
<<c-files>>
|
||||
)
|
||||
<<lex-yacc>>
|
||||
""")
|
||||
|
||||
with open(dunetest,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name test_{name})
|
||||
(synopsis "Test for {name} library")
|
||||
(libraries
|
||||
alcotest
|
||||
qcaml.{name}
|
||||
)
|
||||
)
|
||||
""")
|
||||
#+end_src
|
||||
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.simulation
|
||||
qcaml.mo
|
||||
)
|
||||
(instrumentation (backend landmarks))
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Extra C files
|
||||
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Parser files
|
||||
|
||||
#+name: lex-yacc
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
|
||||
@ -6,7 +6,7 @@ QCaml provides a programming framewrok work wave function methods
|
||||
in quantum chemistry."""
|
||||
maintainer: ["Anthony Scemama <scemama@irsamc.ups-tlse.fr>"]
|
||||
authors: ["Anthony Scemama <scemama@irsamc.ups-tlse.fr>"]
|
||||
license: "LGPL-2.1+ with OCaml linking exception"
|
||||
license: "LGPL-2.1-or-later"
|
||||
homepage: "https://gitlab.com/scemama/qcaml"
|
||||
doc: "https://gitlab.com/scemama/qcaml"
|
||||
bug-reports: "https://gitlab.com/scemama/qcaml/issues"
|
||||
@ -20,7 +20,6 @@ depends: [
|
||||
"zarith"
|
||||
"alcotest"
|
||||
"domainslib"
|
||||
"landmarks-ppx" {dev & >= "1.4"}
|
||||
"odoc" {with-doc}
|
||||
]
|
||||
build: [
|
||||
|
||||
@ -1,92 +0,0 @@
|
||||
#+TITLE: QCaml
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Main QCaml entry point"
|
||||
#+end_src
|
||||
|
||||
#+RESULTS: synopsis
|
||||
: Main QCaml entry point
|
||||
|
||||
|
||||
* File generation :noexport:
|
||||
|
||||
Use [C-c C-c] on the code below. This will create the dune files
|
||||
and the =qcaml.ml= file.
|
||||
|
||||
#+header: :noweb yes
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var mlfile="lib/qcaml.ml"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+header: :var dependencies=dependencies
|
||||
#+begin_src python :exports none :results output none
|
||||
name = name.split('/')[-2]
|
||||
synopsis = """
|
||||
<<synopsis>>
|
||||
"""
|
||||
|
||||
excluded_modules = [ "top" ]
|
||||
|
||||
dependencies = '\n '.join([x[0] for x in dependencies if x[0].replace("qcaml.","") not in excluded_modules])
|
||||
|
||||
with open(dune,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name qcaml)
|
||||
(public_name qcaml)
|
||||
(synopsis {synopsis} )
|
||||
(libraries
|
||||
{dependencies}
|
||||
)
|
||||
(instrumentation (backend landmarks))
|
||||
<<noimplementation>>
|
||||
<<c-files>>
|
||||
)
|
||||
<<lex-yacc>>
|
||||
""")
|
||||
|
||||
with open(dunetest,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name test_qcaml)
|
||||
(synopsis "Test for qcaml library")
|
||||
(libraries
|
||||
alcotest
|
||||
qcaml
|
||||
)
|
||||
)
|
||||
""")
|
||||
|
||||
with open(mlfile,'w') as f:
|
||||
s = dependencies.split()
|
||||
s = [x.replace("qcaml.","") for x in s ]
|
||||
s = [x.capitalize() for x in s]
|
||||
s = [ f"module {x} = {x}\n" for x in s ]
|
||||
s = ''.join(s)
|
||||
f.write("(* Auto-generated by qcaml/README.org *)\n")
|
||||
f.write(s)
|
||||
|
||||
#+end_src
|
||||
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src sh :output value
|
||||
grep "public_name" ../*/lib/dune | grep -v "qcaml)" | cut -d ' ' -f 3 | tr ')' ' '
|
||||
#+end_src
|
||||
|
||||
#+RESULTS: dependencies
|
||||
| qcaml.ao |
|
||||
| qcaml.common |
|
||||
| qcaml.gaussian |
|
||||
| qcaml.gaussian_integrals |
|
||||
| qcaml.linear_algebra |
|
||||
| qcaml.mo |
|
||||
| qcaml.operators |
|
||||
| qcaml.particles |
|
||||
| qcaml.perturbation |
|
||||
| qcaml.simulation |
|
||||
| qcaml.top |
|
||||
@ -1,91 +0,0 @@
|
||||
#+TITLE: Simulation
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Data describing a simulation (AOs, operators, nuclear coordinate,...)"
|
||||
#+end_src
|
||||
|
||||
#+RESULTS: synopsis
|
||||
: Data describing a simulation (AOs, operators, nuclear coordinate,...)
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
name = name.split('/')[-2]
|
||||
synopsis = """
|
||||
<<synopsis>>
|
||||
"""
|
||||
|
||||
with open(dune,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name {name})
|
||||
(public_name qcaml.{name})
|
||||
(synopsis {synopsis} )
|
||||
<<dependencies>>
|
||||
<<noimplementation>>
|
||||
<<c-files>>
|
||||
)
|
||||
<<lex-yacc>>
|
||||
""")
|
||||
|
||||
with open(dunetest,'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name test_{name})
|
||||
(synopsis "Test for {name} library")
|
||||
(libraries
|
||||
alcotest
|
||||
qcaml.{name}
|
||||
)
|
||||
)
|
||||
""")
|
||||
#+end_src
|
||||
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.common
|
||||
qcaml.particles
|
||||
qcaml.gaussian
|
||||
qcaml.gaussian_integrals
|
||||
qcaml.operators
|
||||
qcaml.ao
|
||||
)
|
||||
(instrumentation (backend landmarks))
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Extra C files
|
||||
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
** Parser files
|
||||
|
||||
#+name: lex-yacc
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,43 +0,0 @@
|
||||
#+TITLE: Top-level
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Installs pretty printers for top-level"
|
||||
#+end_src
|
||||
|
||||
#+RESULTS: synopsis
|
||||
: Installs pretty printers for top-level
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+begin_src python :exports none :results output none
|
||||
name = name.split('/')[-2]
|
||||
synopsis = """
|
||||
<<synopsis>>
|
||||
"""
|
||||
|
||||
with open("lib/dune",'w') as f:
|
||||
f.write(f"""
|
||||
(library
|
||||
(name {name})
|
||||
(public_name qcaml.{name})
|
||||
(synopsis {synopsis} )
|
||||
(modes byte)
|
||||
(libraries
|
||||
compiler-libs.toplevel
|
||||
qcaml
|
||||
)
|
||||
(instrumentation (backend landmarks))
|
||||
)
|
||||
""")
|
||||
#+end_src
|
||||
@ -1,73 +0,0 @@
|
||||
#+begin_src elisp tangle: no :results none :exports none
|
||||
(setq pwd (file-name-directory buffer-file-name))
|
||||
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
|
||||
(setq lib (concat pwd "lib/"))
|
||||
(setq testdir (concat pwd "test/"))
|
||||
(setq mli (concat lib name ".mli"))
|
||||
(setq ml (concat lib name ".ml"))
|
||||
(setq test-ml (concat testdir name ".ml"))
|
||||
(org-babel-tangle)
|
||||
#+end_src
|
||||
|
||||
|
||||
* Intall printers :noexport:
|
||||
:PROPERTIES:
|
||||
:header-args: :noweb yes :comments both
|
||||
:END:
|
||||
|
||||
Installs printers in the top-level environment.
|
||||
|
||||
All printers are fetched automatically.
|
||||
|
||||
#+NAME: raw_printers
|
||||
#+begin_src sh :results output raw :exports none
|
||||
grep "val pp " ../*/lib/*.mli \
|
||||
| cut -d ":" -f 1 \
|
||||
| sed 's|^../||' \
|
||||
| sed 's|.mli||' \
|
||||
| sed 's|/lib/| |' \
|
||||
| sed 's/[^ ]*/\u&/g' \
|
||||
| sed 's| |.|' \
|
||||
| grep -v Top.Install_printers
|
||||
#+end_src
|
||||
|
||||
|
||||
#+NAME: printers
|
||||
#+begin_src python :results output raw :var p=raw_printers :exports none
|
||||
result = []
|
||||
for l in p.split():
|
||||
dir, module = l.split('.')
|
||||
if dir == module:
|
||||
e = f'"{module}.pp" ;'
|
||||
else:
|
||||
e = f'"{dir}.{module}.pp" ;'
|
||||
result.append(e)
|
||||
result = '\n'.join(result)
|
||||
print(result)
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let printers =
|
||||
[
|
||||
<<printers()>>
|
||||
]
|
||||
|
||||
let eval_exn str =
|
||||
let lexbuf = Lexing.from_string str in
|
||||
let phrase = !Toploop.parse_toplevel_phrase lexbuf in
|
||||
Toploop.execute_phrase false Format.err_formatter phrase
|
||||
|
||||
|
||||
let rec install_printers = function
|
||||
| [] -> eval_exn "#require \"lacaml.top\";;"
|
||||
| printer :: printers ->
|
||||
let cmd = Printf.sprintf "#install_printer %s;;" printer in
|
||||
eval_exn cmd && install_printers printers
|
||||
|
||||
let () =
|
||||
if not (install_printers printers) then
|
||||
Format.eprintf "Problem installing QCaml-printers@."
|
||||
|
||||
#+end_src
|
||||
@ -3,11 +3,12 @@
|
||||
(name top)
|
||||
(public_name qcaml.top)
|
||||
(synopsis
|
||||
"Installs pretty printers for top-level."
|
||||
"Installs pretty printers for top-level"
|
||||
)
|
||||
(modes byte)
|
||||
(libraries
|
||||
compiler-libs.toplevel
|
||||
compiler-libs.toplevel
|
||||
qcaml
|
||||
)
|
||||
(instrumentation (backend landmarks))
|
||||
)
|
||||
|
||||
@ -1,36 +1,6 @@
|
||||
(* [[file:~/QCaml/top/install_printers.org::*Intall printers][Intall printers:3]] *)
|
||||
let printers =
|
||||
[
|
||||
"Ao.Basis.pp" ;
|
||||
"Ao.Basis_gaussian.pp" ;
|
||||
"Common.Angular_momentum.pp" ;
|
||||
"Common.Bitstring.pp" ;
|
||||
"Common.Charge.pp" ;
|
||||
"Common.Coordinate.pp" ;
|
||||
"Common.Powers.pp" ;
|
||||
"Common.Range.pp" ;
|
||||
"Common.Spin.pp" ;
|
||||
"Common.Zkey.pp" ;
|
||||
"Gaussian.Atomic_shell.pp" ;
|
||||
"Gaussian.Atomic_shell_pair.pp" ;
|
||||
"Gaussian.Atomic_shell_pair_couple.pp" ;
|
||||
"Gaussian.Basis.pp" ;
|
||||
"Gaussian.Contracted_shell.pp" ;
|
||||
"Gaussian.General_basis.pp" ;
|
||||
"Linear_algebra.Matrix.pp" ;
|
||||
"Mo.Basis.pp" ;
|
||||
"Mo.Class.pp" ;
|
||||
"Mo.Fock.pp" ;
|
||||
"Mo.Frozen_core.pp" ;
|
||||
"Mo.Hartree_fock.pp" ;
|
||||
"Mo.Localization.pp" ;
|
||||
"Particles.Electrons.pp" ;
|
||||
"Particles.Element.pp" ;
|
||||
"Particles.Nuclei.pp" ;
|
||||
"Particles.Zmatrix.pp" ;
|
||||
"Perturbation.Mp2.pp" ;
|
||||
"Simulation.pp" ;
|
||||
|
||||
|
||||
]
|
||||
|
||||
let eval_exn str =
|
||||
@ -48,4 +18,4 @@ let rec install_printers = function
|
||||
let () =
|
||||
if not (install_printers printers) then
|
||||
Format.eprintf "Problem installing QCaml-printers@."
|
||||
(* Intall printers:3 ends here *)
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user