Addition of FPM Support

docs/download_and_install.md

@@ -102,3 +102,42 @@ cmake -D CMAKE_CXX_COMPILER=icx CMAKE_Fortran_COMPILER=ifort ..
 Again, the built library and any executables will appear in the `build` folder, while the ddX source remains in `src/`.
 
 
+---
+
+## Building with FPM
+
+[Fortran Package Manager (FPM)](https://fpm.fortran-lang.org/) version 0.8.0 or newer is required.
+
+1. Build and compile:
+   ```bash
+   fpm build
+   ```
+2. Run the standalone with an input file:
+   ```bash
+   fpm run -- [path/to/input].txt
+   ```
+   *For instance:*
+   ```bash
+   fpm run -- tests/Input-example.txt
+   ```
+3. Run the test suite:
+   *Do not* run the usual
+   ```bash
+   fpm test 
+   ```
+   as a general test command. Currently, FPM does not cleanly support the structure of ddX's test suite,
+   since there are several tests which require individual command line arguments.
+   Instead, we provide a Python wrapper, which runs all unit and standalone tests via FPM and analyzes their output:
+   ```bash
+   python tests/fpm_tester.py    
+   ```
+   For more options, including output verbosity, run:
+   ```bash
+   python tests/fpm_tester.py --help
+   ```
+
+
+
+
+
+

fpm.toml

@@ -0,0 +1,99 @@
+name = "ddx"
+version = "0.7.0"
+license = "LGPL-3.0-or-later"
+author = "The ddX Developers"
+maintainer = "The ddX Developers"
+copyright = "Copyright (c) 2022 The ddX Developers"
+description = "Continuum solvation models based on the domain decomposition paradigm"
+homepage = "https://github.com/ddsolvation/ddX"
+keywords = ["fortran", "solvation", "cosmo", "pcm", "lpb"]
+
+[build]
+auto-executables = false
+auto-examples = false
+auto-tests = false
+external-modules = ["omp_lib"]
+link = ["gomp", "lapack", "blas"]
+
+[fortran]
+implicit-typing = true
+implicit-external = true
+source-form = "default"
+
+[[executable]]
+name = "ddx_driver"
+source-dir = "src"
+main = "ddx_driver.f90"
+
+[[test]]
+name = "bessel"
+source-dir = "tests"
+main = "bessel.f90"
+
+[[test]]
+name = "force"
+source-dir = "tests"
+main = "force.f90"
+
+[[test]]
+name = "ddx_driver"
+source-dir = "tests"
+main = "ddx_driver.f90"
+
+[[test]]
+name = "force_ddlpb"
+source-dir = "tests"
+main = "force_ddlpb.f90"
+
+[[test]]
+name = "ddlpb_esolv"
+source-dir = "tests"
+main = "ddlpb_esolv.f90"
+
+[[test]]
+name = "ddx_core"
+source-dir = "tests"
+main = "ddx_core.f90"
+
+[[test]]
+name = "ddx_operators"
+source-dir = "tests"
+main = "ddx_operators.f90"
+
+[[test]]
+name = "error"
+source-dir = "tests"
+main = "error.f90"
+
+[[test]]
+name = "matrix_derivatives"
+source-dir = "tests"
+main = "matrix_derivatives.f90"
+
+[[test]]
+name = "matrix_adjoint"
+source-dir = "tests"
+main = "matrix_adjoint.f90"
+
+[[test]]
+name = "matrix_solvers"
+source-dir = "tests"
+main = "matrix_solvers.f90"
+
+[[test]]
+name = "m2l"
+source-dir = "tests"
+main = "m2l.f90"
+
+[[test]]
+name = "multipolar_solutes"
+source-dir = "tests"
+main = "multipolar_solutes.f90"
+
+[[test]]
+name = "test_gradients"
+source-dir = "tests"
+main = "test_gradients.f90"
+
+[install]
+library = true

src/pyddx.cpp

@@ -1,3 +1,4 @@
+#ifdef BUILD_PYBIND11
 #include "ddx.h"
 #include <pybind11/eval.h>
 #include <pybind11/pybind11.h>
@@ -60,3 +61,4 @@ solvent_kappa.__doc__ = (
 ))",
            m.attr("__dict__"));
 }
+#endif

src/pyddx_classes.cpp

@@ -1,3 +1,4 @@
+#ifdef BUILD_PYBIND11
 #include "ddx.h"
 #include <pybind11/eval.h>
 #include <pybind11/numpy.h>
@@ -773,3 +774,4 @@ void export_pyddx_classes(py::module& m) {
              "if requested, forces", "elec_field"_a = py::none(),
              "read_guess"_a = false, "tol"_a = DEFAULT_TOLERANCE);
 }
+#endif

src/pyddx_data.cpp

@@ -1,3 +1,4 @@
+#ifdef BUILD_PYBIND11
 #include <pybind11/pybind11.h>
 #include <pybind11/stl.h>
 
@@ -357,3 +358,4 @@ void export_pyddx_data(py::module& m) {
         {"water", 1.776},                //
   };
 }
+#endif