Merge pull request #1 from TREX-CoE/main

Merge with main of TREX-CoE

.github/workflows/test-build.yml

@@ -0,0 +1,19 @@
+name: test-build
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+    branches: [ main ]
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v2
+    - name: install dependencies
+      run: sudo apt-get install emacs
+    - name: make
+      run: make -C src/

README.md

@@ -1,4 +1,7 @@
 # qmckl
+
+![Build Status](https://github.com/TREX-CoE/qmckl/workflows/test-build/badge.svg?branch=main)
+
 Quantum Monte Carlo Kernel Library.
 
 See the [Wiki](https://github.com/TREX-CoE/qmckl/wiki) for more information.

TODO.org

@@ -0,0 +1,12 @@
+* Set up CI on Travis
+* Write tests
+
+* malloc/free : Parameters for accelerators?
+We should define qmckl_malloc and qmckl_free just to give the
+possibility of the HPC implementations to define how they allocate the
+memory (on CPU or GPU, using alternatives to malloc/free, etc).
+A possibility could be to pass the id of a NUMA domain as a parameter of
+qmckl_malloc, where the domain id is something obtained from the
+context.
+
+

src/Makefile

@@ -1,20 +1,24 @@
 CC=gcc
-CFLAGS=
+CFLAGS=-fexceptions -Wall -Werror -Wpedantic -Wextra
 
 FC=gfortran
-FFLAGS=
+FFLAGS=-fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
 
-SOURCE_FILES=$(wildcard *.org)
+
+ORG_SOURCE_FILES=qmckl_context.org
+OBJECT_FILES=$(patsubst %.org,%.o,$(ORG_SOURCE_FILES))
 
 .PHONY: clean
 
+all: $(OBJECT_FILES)
+
 %.c %.h: %.org
 	emacs --quick --no-init-file --batch --eval "(require 'org)" --eval '(org-babel-tangle-file "$^")'
 
 %.c %.h %_f.f90: %.org
 	emacs --quick --no-init-file --batch --eval "(require 'org)" --eval '(org-babel-tangle-file "$^")'
 
-%.o: %.c 
+%.o: %.c
 	$(CC) $(CFLAGS) -c $*.c -o $*.o
 
 %.o: %.f90

src/qmckl_context.org

@@ -1,6 +1,6 @@
 # -*- mode: org -*-
 
-#+TITLE: Context 
+#+TITLE: Context
 
 This file is written in C because it is more natural to express the context in
 C than in Fortran.
@@ -17,7 +17,7 @@ C than in Fortran.
   is stored in the following data structure, which can't be seen
   outside of the library.
 
-  
+
   #+BEGIN_SRC C :tangle qmckl_context.h
 #define QMCKL_DEFAULT_PRECISION 53
 #define QMCKL_DEFAULT_RANGE     2
@@ -66,11 +66,11 @@ qmckl_context qmckl_context_create() {
 ** =qmckl_context_copy=
 
    #+BEGIN_SRC C :tangle qmckl_context.h
-qmckl_context qmckl_context_copy(qmckl_context context);
+qmckl_context qmckl_context_copy(const qmckl_context context);
    #+END_SRC
 
    #+BEGIN_SRC C :tangle qmckl_context.c
-qmckl_context qmckl_context_copy(qmckl_context context) {
+qmckl_context qmckl_context_copy(const qmckl_context context) {
 
   qmckl_context_struct* old_context;
   qmckl_context_struct* new_context;
@@ -90,6 +90,31 @@ qmckl_context qmckl_context_copy(qmckl_context context) {
 }
    #+END_SRC
 
+** =qmckl_context_destroy=
+
+   To delete a new context, use =qmckl_context_destroy()=. If the deletion
+   failed, the function returns =0=. On success, the function returns =1=
+   implying that the context has been freed.
+
+   #+BEGIN_SRC C :tangle qmckl_context.h
+int qmckl_context_destroy(qmckl_context context);
+   #+END_SRC
+
+   #+BEGIN_SRC C :tangle qmckl_context.c
+int qmckl_context_destroy(qmckl_context context) {
+
+  qmckl_context_struct* ctx;
+
+  ctx = (qmckl_context_struct*) context;
+
+  if (ctx == NULL) {
+    return 0;
+  }
+
+  free(ctx);
+  return 1;
+}
+   #+END_SRC
 
 * Precision
 
@@ -102,11 +127,11 @@ qmckl_context qmckl_context_copy(qmckl_context context) {
 ** =qmckl_context_set_precision=
 
    #+BEGIN_SRC C :tangle qmckl_context.h
-qmckl_context qmckl_context_set_precision(qmckl_context context, int precision);
+qmckl_context qmckl_context_set_precision(const qmckl_context context, int precision);
    #+END_SRC
 
    #+BEGIN_SRC C :tangle qmckl_context.c
-qmckl_context qmckl_context_set_precision(qmckl_context context, int precision) {
+qmckl_context qmckl_context_set_precision(const qmckl_context context, int precision) {
   qmckl_context_struct* ctx;
 
   if (precision <  2) return (qmckl_context) 0;
@@ -120,11 +145,11 @@ qmckl_context qmckl_context_set_precision(qmckl_context context, int precision)
 
 ** =qmckl_context_set_range=
    #+BEGIN_SRC C :tangle qmckl_context.h
-qmckl_context qmckl_context_set_range(qmckl_context context, int range);
+qmckl_context qmckl_context_set_range(const qmckl_context context, int range);
    #+END_SRC
 
    #+BEGIN_SRC C :tangle qmckl_context.c
-qmckl_context qmckl_context_set_range(qmckl_context context, int range) {
+qmckl_context qmckl_context_set_range(const qmckl_context context, int range) {
   qmckl_context_struct* ctx;
 
   if (range <  2) return (qmckl_context) 0;
@@ -141,11 +166,11 @@ qmckl_context qmckl_context_set_range(qmckl_context context, int range) {
 ** =qmckl_context_get_precision=
 
    #+BEGIN_SRC C :tangle qmckl_context.h
-int qmckl_context_get_precision(qmckl_context context);
+int qmckl_context_get_precision(const qmckl_context context);
    #+END_SRC
 
    #+BEGIN_SRC C :tangle qmckl_context.c
-int qmckl_context_get_precision(qmckl_context context) {
+int qmckl_context_get_precision(const qmckl_context context) {
   qmckl_context_struct* ctx;
   ctx = (qmckl_context_struct*) context;
   return ctx->precision;
@@ -155,11 +180,11 @@ int qmckl_context_get_precision(qmckl_context context) {
 ** =qmckl_context_get_range=
 
    #+BEGIN_SRC C :tangle qmckl_context.h
-int qmckl_context_get_range(qmckl_context context);
+int qmckl_context_get_range(const qmckl_context context);
    #+END_SRC
 
    #+BEGIN_SRC C :tangle qmckl_context.c
-int qmckl_context_get_range(qmckl_context context) {
+int qmckl_context_get_range(const qmckl_context context) {
   qmckl_context_struct* ctx;
   ctx = (qmckl_context_struct*) context;
   return ctx->range;