First working prototype (manual installation)

python/README.md

@@ -0,0 +1,22 @@
+
+# Python API of the QMCkl library
+
+## Requirements
+
+- `numpy`
+- `SWIG` (>= 4.0)
+
+## Manual installation
+
+1. Install the QMCkl as usual
+2. Get the latest `qmckl.h` file 
+3. `python process.py` to generate `pyqmckl_include.i` list of SWIG patterns
+4. `swig -python -py3 -o pyqmckl_wrap.c pyqmckl.i` to generate the SWIG wrapper code in C and `pyqmckl.py` module in Python. 
+**Note:** for this to work three files have to be present in the working directory: `pyqmckl.i`, `pyqmckl_include.i` and `numpy.i`.
+5. `<c-compiler> -I/usr/include/python3.8 -c -fPIC pyqmckl_wrap.c` to compile the wrapper code into an object file using the `<c-compiler>` (replace with your C compiler, e.g. `gcc`) on your machine
+6. `<c-compiler> -shared pyqmckl_wrap.o -lqmckl -o _pyqmckl.so` to produce the final C extension (this requires the `qmckl` library to be installed and present in the linking paths together with all its dependencies like `trexio`)
+7. Put the produced `_pyqmckl.so` and `pyqmckl.py` files in the working directory and then run `import pyqmckl`
+
+## Python-ic installation
+
+

python/build_pyqmckl.sh

@@ -1,18 +1,37 @@
+#!/bin/bash
 
 set -e
 set -x
 
-source export_files.sh 
+# check if qmckl header exists
+if [[ ! -f 'qmckl.h' ]]; then
+  echo "qmckl.h NOT FOUND"
+  exit 1
+fi
 
-cp qmckl.h pyqmckl.i numpy.i src/
+# process the qmckl header file to get patterns for SWIG
+python process.py
 
-cd src/
+# check if SWIG files exist
+SWIG_LIST='pyqmckl.i pyqmckl_include.i numpy.i'
+for file in $SWIG_LIST; do
+  if [[ ! -f $file ]]; then
+    echo "$file NOT FOUND"
+    exit 1
+  fi
+done
 
+# run SWIG interface file to produce the Python wrappers
 swig -python -py3 -o pyqmckl_wrap.c pyqmckl.i 
 
-gcc -c -fPIC -I/usr/include/python3.8 ${C_FILES} pyqmckl_wrap.c -ltrexio
+# compile the wrapper code
+cc -c -fPIC `pkg-config --cflags qmckl` -I/usr/include/python3.8 pyqmckl_wrap.c -o pyqmckl_wrap.o
 
-gfortran -c -fPIC -I/usr/include/python3.8 ${F_FILES}
+# link against the previously installed QMCkl library (as detected by pkg-config)
+cc -shared pyqmckl_wrap.o `pkg-config --libs qmckl` -o _pyqmckl.so
 
-gcc -shared ${C_O_FILES} pyqmckl_wrap.o -o _pyqmckl.so
+# test
+cp _pyqmckl.so pyqmckl.py -- test/
+cd test 
+python test_api.py
 

python/export_files.sh

@@ -1,11 +0,0 @@
-
-export C_FILES="qmckl_electron.c qmckl_nucleus.c qmckl_determinant.c qmckl_error.c qmckl_verificarlo.c qmckl_jastrow.c qmckl_sherman_morrison_woodbury.c qmckl_trexio.c qmckl_numprec.c qmckl_context.c qmckl_mo.c qmckl_blas.c qmckl_memory.c qmckl_local_energy.c qmckl_point.c qmckl_ao.c"
-export F_FILES="qmckl_electron_f.F90 qmckl_distance_f.F90 qmckl_nucleus_f.F90 qmckl_determinant_f.F90 qmckl_verificarlo_f.F90 qmckl_jastrow_f.F90 qmckl_mo_f.F90 qmckl_blas_f.F90 qmckl_local_energy_f.F90 qmckl_ao_f.F90"
-export C_O_FILES="qmckl_electron.o qmckl_nucleus.o qmckl_determinant.o qmckl_error.o qmckl_verificarlo.o qmckl_jastrow.o qmckl_sherman_morrison_woodbury.o qmckl_trexio.o qmckl_numprec.o qmckl_context.o qmckl_mo.o qmckl_blas.o qmckl_memory.o qmckl_local_energy.o qmckl_point.o qmckl_ao.o"
-export FH_FUNC_FILES="qmckl_electron_fh_func.F90 qmckl_distance_fh_func.F90 qmckl_nucleus_fh_func.F90 qmckl_error_fh_func.F90 qmckl_sherman_morrison_woodbury_fh_func.F90 qmckl_trexio_fh_func.F90 qmckl_numprec_fh_func.F90 qmckl_context_fh_func.F90 qmckl_mo_fh_func.F90 qmckl_blas_fh_func.F90 qmckl_point_fh_func.F90 qmckl_ao_fh_func.F90"
-export FH_TYPE_FILES="qmckl_error_fh_type.F90 qmckl_context_fh_type.F90"
-export H_FUNC_FILES="qmckl_electron_func.h qmckl_distance_func.h qmckl_nucleus_func.h qmckl_determinant_func.h qmckl_error_func.h qmckl_jastrow_func.h qmckl_sherman_morrison_woodbury_func.h qmckl_trexio_func.h qmckl_numprec_func.h qmckl_context_func.h qmckl_mo_func.h qmckl_blas_func.h qmckl_local_energy_func.h qmckl_point_func.h qmckl_ao_func.h"
-export H_TYPE_FILES="qmckl_error_type.h qmckl_numprec_type.h qmckl_context_type.h"
-export H_PRIVATE_FUNC_FILES="qmckl_electron_private_func.h qmckl_nucleus_private_func.h qmckl_determinant_private_func.h qmckl_error_private_func.h qmckl_verificarlo_private_func.h qmckl_jastrow_private_func.h qmckl_mo_private_func.h qmckl_blas_private_func.h qmckl_memory_private_func.h qmckl_local_energy_private_func.h qmckl_point_private_func.h qmckl_ao_private_func.h"
-export H_PRIVATE_TYPE_FILES="qmckl_electron_private_type.h qmckl_nucleus_private_type.h qmckl_determinant_private_type.h qmckl_error_private_type.h qmckl_jastrow_private_type.h qmckl_numprec_private_type.h qmckl_context_private_type.h qmckl_mo_private_type.h qmckl_blas_private_type.h qmckl_memory_private_type.h qmckl_local_energy_private_type.h qmckl_point_private_type.h qmckl_ao_private_type.h"
-

python/export_files_with_src_prefix.sh

@@ -1,11 +0,0 @@
-
-export C_FILES="src/qmckl_electron.c src/qmckl_nucleus.c src/qmckl_determinant.c src/qmckl_error.c src/qmckl_verificarlo.c src/qmckl_jastrow.c src/qmckl_sherman_morrison_woodbury.c src/qmckl_trexio.c src/qmckl_numprec.c src/qmckl_context.c src/qmckl_mo.c src/qmckl_blas.c src/qmckl_memory.c src/qmckl_local_energy.c src/qmckl_point.c src/qmckl_ao.c"
-export F_FILES="src/qmckl_electron_f.F90 src/qmckl_distance_f.F90 src/qmckl_nucleus_f.F90 src/qmckl_determinant_f.F90 src/qmckl_verificarlo_f.F90 src/qmckl_jastrow_f.F90 src/qmckl_mo_f.F90 src/qmckl_blas_f.F90 src/qmckl_local_energy_f.F90 src/qmckl_ao_f.F90"
-export C_O_FILES="src/qmckl_electron.o src/qmckl_nucleus.o src/qmckl_determinant.o src/qmckl_error.o src/qmckl_verificarlo.o src/qmckl_jastrow.o src/qmckl_sherman_morrison_woodbury.o src/qmckl_trexio.o src/qmckl_numprec.o src/qmckl_context.o src/qmckl_mo.o src/qmckl_blas.o src/qmckl_memory.o src/qmckl_local_energy.o src/qmckl_point.o src/qmckl_ao.o"
-export FH_FUNC_FILES="src/qmckl_electron_fh_func.F90 src/qmckl_distance_fh_func.F90 src/qmckl_nucleus_fh_func.F90 src/qmckl_error_fh_func.F90 src/qmckl_sherman_morrison_woodbury_fh_func.F90 src/qmckl_trexio_fh_func.F90 src/qmckl_numprec_fh_func.F90 src/qmckl_context_fh_func.F90 src/qmckl_mo_fh_func.F90 src/qmckl_blas_fh_func.F90 src/qmckl_point_fh_func.F90 src/qmckl_ao_fh_func.F90"
-export FH_TYPE_FILES="src/qmckl_error_fh_type.F90 src/qmckl_context_fh_type.F90"
-export H_FUNC_FILES="src/qmckl_electron_func.h src/qmckl_distance_func.h src/qmckl_nucleus_func.h src/qmckl_determinant_func.h src/qmckl_error_func.h src/qmckl_jastrow_func.h src/qmckl_sherman_morrison_woodbury_func.h src/qmckl_trexio_func.h src/qmckl_numprec_func.h src/qmckl_context_func.h src/qmckl_mo_func.h src/qmckl_blas_func.h src/qmckl_local_energy_func.h src/qmckl_point_func.h src/qmckl_ao_func.h"
-export H_TYPE_FILES="src/qmckl_error_type.h src/qmckl_numprec_type.h src/qmckl_context_type.h"
-export H_PRIVATE_FUNC_FILES="src/qmckl_electron_private_func.h src/qmckl_nucleus_private_func.h src/qmckl_determinant_private_func.h src/qmckl_error_private_func.h src/qmckl_verificarlo_private_func.h src/qmckl_jastrow_private_func.h src/qmckl_mo_private_func.h src/qmckl_blas_private_func.h src/qmckl_memory_private_func.h src/qmckl_local_energy_private_func.h src/qmckl_point_private_func.h src/qmckl_ao_private_func.h"
-export H_PRIVATE_TYPE_FILES="src/qmckl_electron_private_type.h src/qmckl_nucleus_private_type.h src/qmckl_determinant_private_type.h src/qmckl_error_private_type.h src/qmckl_jastrow_private_type.h src/qmckl_numprec_private_type.h src/qmckl_context_private_type.h src/qmckl_mo_private_type.h src/qmckl_blas_private_type.h src/qmckl_memory_private_type.h src/qmckl_local_energy_private_type.h src/qmckl_point_private_type.h src/qmckl_ao_private_type.h"
-

python/process.py

@@ -13,7 +13,7 @@ numbers = {}
 qmckl_public_api = []
 
 
-with open("include/qmckl.h", 'r') as f_in:
+with open("qmckl.h", 'r') as f_in:
     for line in f_in:
         
         if get_name:
@@ -103,10 +103,8 @@ with open("include/qmckl.h", 'r') as f_in:
 
         #if 'num' in line and 'get' in func_name and not 'qmckl_get' in line and collect:
         if 'get' in func_name and not 'qmckl_get' in line and collect and ';' in line:
-
-            print(func_name)
-            print(line)
-
+            #print(func_name)
+            #print(line)
             pattern = line.replace(';','').replace(')','').strip()
             datatype = pattern.replace('const','').replace('*','').split()[0]
 
@@ -143,7 +141,7 @@ for k,v in numbers.items():
     print(v)
 
 
-with open("python/pyqmckl_include.i", 'w') as f_out:
+with open("pyqmckl_include.i", 'w') as f_out:
 
     swig_type = ''
     for v in numbers.values():