diff --git a/Makefile.am b/Makefile.am index ca045b9..4fb66ef 100644 --- a/Makefile.am +++ b/Makefile.am @@ -55,8 +55,10 @@ src_qmckl_fo = src/qmckl_f.o header_tests = tests/chbrclf.h tests/n2.h fortrandir = $(datadir)/$(PACKAGE_NAME)/fortran/ +testdatadir = $(datadir)/$(PACKAGE_NAME)/test_data/ dist_fortran_DATA = $(qmckl_f) + AM_CPPFLAGS = -I$(srcdir)/src -I$(srcdir)/include lib_LTLIBRARIES = src/libqmckl.la diff --git a/include/config.h.in b/include/config.h.in deleted file mode 100644 index 0bb8fb6..0000000 --- a/include/config.h.in +++ /dev/null @@ -1,166 +0,0 @@ -/* include/config.h.in. Generated from configure.ac by autoheader. */ - -/* Define to turn on debugging checks */ -#undef DEBUG - -/* Define when using the profiler tool */ -#undef ENABLE_PROF - -/* Define to 1 if your Fortran compiler doesn't accept -c and -o together. */ -#undef FC_NO_MINUS_C_MINUS_O - -/* Define to 1 if you have the header file. */ -#undef HAVE_ASSERT_H - -/* Define to 1 if you have the header file. */ -#undef HAVE_DLFCN_H - -/* Define to 1 if you have the header file. */ -#undef HAVE_ERRNO_H - -/* Define to 1 if you have the header file. */ -#undef HAVE_INTTYPES_H - -/* Define to 1 if you have the `efence' library (-lefence). */ -#undef HAVE_LIBEFENCE - -/* Define to 1 if you have the `m' library (-lm). */ -#undef HAVE_LIBM - -/* Define to 1 if you have the `pthread' library (-lpthread). */ -#undef HAVE_LIBPTHREAD - -/* Define to 1 if you have the `trexio' library (-ltrexio). */ -#undef HAVE_LIBTREXIO - -/* Define to 1 if your system has a GNU libc compatible `malloc' function, and - to 0 otherwise. */ -#undef HAVE_MALLOC - -/* Define to 1 if you have the header file. */ -#undef HAVE_MALLOC_H - -/* Define to 1 if you have the header file. */ -#undef HAVE_MATH_H - -/* Define to 1 if you have the header file. */ -#undef HAVE_MEMORY_H - -/* Define to 1 if you have the `memset' function. */ -#undef HAVE_MEMSET - -/* Define to 1 if you have the header file. */ -#undef HAVE_PTHREAD_H - -/* Define to 1 if you have the header file. */ -#undef HAVE_STDBOOL_H - -/* Define to 1 if you have the header file. */ -#undef HAVE_STDINT_H - -/* Define to 1 if you have the header file. */ -#undef HAVE_STDIO_H - -/* Define to 1 if you have the header file. */ -#undef HAVE_STDLIB_H - -/* Define to 1 if you have the `strerror' function. */ -#undef HAVE_STRERROR - -/* Define to 1 if you have the header file. */ -#undef HAVE_STRINGS_H - -/* Define to 1 if you have the header file. */ -#undef HAVE_STRING_H - -/* Define to 1 if you have the header file. */ -#undef HAVE_SYS_STAT_H - -/* Define to 1 if you have the header file. */ -#undef HAVE_SYS_TYPES_H - -/* Define if your have libtrexio */ -#undef HAVE_TREXIO - -/* Define to 1 if you have the header file. */ -#undef HAVE_UNISTD_H - -/* Define to 1 if the system has the type `_Bool'. */ -#undef HAVE__BOOL - -/* Define to the sub-directory where libtool stores uninstalled libraries. */ -#undef LT_OBJDIR - -/* Define to use debugging malloc/free */ -#undef MALLOC_TRACE - -/* Define to 1 if your C compiler doesn't accept -c and -o together. */ -#undef NO_MINUS_C_MINUS_O - -/* Name of package */ -#undef PACKAGE - -/* Define to the address where bug reports for this package should be sent. */ -#undef PACKAGE_BUGREPORT - -/* Define to the full name of this package. */ -#undef PACKAGE_NAME - -/* Define to the full name and version of this package. */ -#undef PACKAGE_STRING - -/* Define to the one symbol short name of this package. */ -#undef PACKAGE_TARNAME - -/* Define to the home page for this package. */ -#undef PACKAGE_URL - -/* Define to the version of this package. */ -#undef PACKAGE_VERSION - -/* major version */ -#undef QMCKL_VERSION_MAJOR - -/* minor version */ -#undef QMCKL_VERSION_MINOR - -/* patch version */ -#undef QMCKL_VERSION_PATCH - -/* Define to 1 if you have the ANSI C header files. */ -#undef STDC_HEADERS - -/* Version number of package */ -#undef VERSION - -/* Define for Solaris 2.5.1 so the uint32_t typedef from , - , or is not used. If the typedef were allowed, the - #define below would cause a syntax error. */ -#undef _UINT32_T - -/* Define for Solaris 2.5.1 so the uint64_t typedef from , - , or is not used. If the typedef were allowed, the - #define below would cause a syntax error. */ -#undef _UINT64_T - -/* Define to the type of a signed integer type of width exactly 32 bits if - such a type exists and the standard includes do not define it. */ -#undef int32_t - -/* Define to the type of a signed integer type of width exactly 64 bits if - such a type exists and the standard includes do not define it. */ -#undef int64_t - -/* Define to rpl_malloc if the replacement function should be used. */ -#undef malloc - -/* Define to `unsigned int' if does not define. */ -#undef size_t - -/* Define to the type of an unsigned integer type of width exactly 32 bits if - such a type exists and the standard includes do not define it. */ -#undef uint32_t - -/* Define to the type of an unsigned integer type of width exactly 64 bits if - such a type exists and the standard includes do not define it. */ -#undef uint64_t diff --git a/org/qmckl_tests.org b/org/qmckl_tests.org index 4d04385..461772e 100644 --- a/org/qmckl_tests.org +++ b/org/qmckl_tests.org @@ -60058,8 +60058,8 @@ double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { { #+BEGIN_example 2 N2 - N 0.000000 0.000000 0.000000 - N 0.000000 0.000000 2.059801 + N 0.000000 0.000000 0.00 + N 0.000000 0.000000 1.09 #+END_example Nuclear coordinates are stored in atomic units in transposed format. diff --git a/org/qmckl_trexio.org b/org/qmckl_trexio.org index d920944..76fb2b9 100644 --- a/org/qmckl_trexio.org +++ b/org/qmckl_trexio.org @@ -22,6 +22,8 @@ to prepare the context by reading the required data from a TREXIO file. #include "chbrclf.h" #include +#include +#include int main() { qmckl_context context; @@ -882,7 +884,17 @@ qmckl_trexio_read(const qmckl_context context, const char* file_name) qmckl_exit_code rc; char fname[256]; char message[256]; -rc = qmckl_trexio_read(context, "share/qmckl/test_data/chbrclf"); + +if (getenv("QMCKL_TESTDIR") == NULL) { + fprintf(stderr, "QMCKL_TESTDIR not set\n"); + exit(2); + } + +strncpy(fname, getenv("QMCKL_TESTDIR"),255); +strncat(fname, "/chbrclf", 255); + +rc = qmckl_trexio_read(context, fname); + if (rc != QMCKL_SUCCESS) { printf("%s\n", qmckl_string_of_error(rc)); qmckl_get_error(context, &rc, fname, message); diff --git a/share/qmckl/test_data/be2/.lock b/share/qmckl/test_data/be2/.lock new file mode 100644 index 0000000..e69de29 diff --git a/share/qmckl/test_data/be2/ao.txt b/share/qmckl/test_data/be2/ao.txt new file mode 100644 index 0000000..54ca741 --- /dev/null +++ b/share/qmckl/test_data/be2/ao.txt @@ -0,0 +1,70 @@ +rank_ao_shell 1 +dims_ao_shell 0 30 +rank_ao_normalization 1 +dims_ao_normalization 0 30 +ao_cartesian_isSet 1 +ao_cartesian 1 +ao_num_isSet 1 +ao_num 30 +ao_shell +0 +1 +2 +3 +3 +3 +4 +4 +4 +5 +5 +5 +5 +5 +5 +6 +7 +8 +9 +9 +9 +10 +10 +10 +11 +11 +11 +11 +11 +11 +ao_normalization + 1.0000000000000000e+00 + 1.0000000000000000e+00 + 1.0000000000000000e+00 + 1.0000000000000000e+00 + 1.0000000000000000e+00 + 1.0000000000000000e+00 + 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-2.3183160107063618e+00 +nucleus_label +Be +Be diff --git a/tools/build_makefile.py b/tools/build_makefile.py index 6f1f30f..60a2abb 100755 --- a/tools/build_makefile.py +++ b/tools/build_makefile.py @@ -134,7 +134,7 @@ def main(): DEPS[fo] += [f90, "$(src_qmckl_fo)"] else: DEPS[fo] = [f90, "$(src_qmckl_fo)"] - + if "(eval fh_func)" in grep: FH_FUNC_FILES += [fh_func] @@ -151,7 +151,7 @@ def main(): else: DEPS[fh_type] = [tangled] - + if "(eval c_test)" in grep: C_TEST_FILES += [c_test] @@ -164,7 +164,7 @@ def main(): TESTS[c_test_x] += [c_test, "$(qmckl_h)"] else: TESTS[c_test_x] = [c_test, "$(qmckl_h)"] - + if "(eval f_test)" in grep: F_TEST_FILES += [f_test] @@ -181,20 +181,20 @@ def main(): output = ["", "## Source files", "", - "ORG_FILES="+" ".join(ORG_FILES), + "ORG_FILES="+" ".join(ORG_FILES), "TANGLED_FILES="+" ".join(TANGLED_FILES), - "EXPORTED_FILES="+" ".join(EXPORTED_FILES), - "C_FILES="+" ".join(C_FILES), - "F_FILES="+" ".join(F_FILES), - "C_O_FILES="+" ".join(C_O_FILES), - "FH_FUNC_FILES="+" ".join(FH_FUNC_FILES), - "FH_TYPE_FILES="+" ".join(FH_TYPE_FILES), - "H_FUNC_FILES="+" ".join(H_FUNC_FILES), - "H_TYPE_FILES="+" ".join(H_TYPE_FILES), - "H_PRIVATE_FUNC_FILES="+" ".join(H_PRIVATE_FUNC_FILES), - "H_PRIVATE_TYPE_FILES="+" ".join(H_PRIVATE_TYPE_FILES), - "C_TEST_FILES="+" ".join(C_TEST_FILES), - "F_TEST_FILES="+" ".join(F_TEST_FILES), + "EXPORTED_FILES="+" ".join(EXPORTED_FILES), + "C_FILES="+" ".join(C_FILES), + "F_FILES="+" ".join(F_FILES), + "C_O_FILES="+" ".join(C_O_FILES), + "FH_FUNC_FILES="+" ".join(FH_FUNC_FILES), + "FH_TYPE_FILES="+" ".join(FH_TYPE_FILES), + "H_FUNC_FILES="+" ".join(H_FUNC_FILES), + "H_TYPE_FILES="+" ".join(H_TYPE_FILES), + "H_PRIVATE_FUNC_FILES="+" ".join(H_PRIVATE_FUNC_FILES), + "H_PRIVATE_TYPE_FILES="+" ".join(H_PRIVATE_TYPE_FILES), + "C_TEST_FILES="+" ".join(C_TEST_FILES), + "F_TEST_FILES="+" ".join(F_TEST_FILES), "TESTS="+" ".join(TESTS.keys()).replace("$(srcdir)/",""), "HTML_FILES="+" ".join(HTML.values()), "TEXT_FILES="+" ".join(TEXT.values()), @@ -234,10 +234,17 @@ def main(): prefix = "tests_" + f.rsplit("/",1)[-1] output += [ prefix + "_SOURCES = " + \ " ".join(TESTS[f]).replace("$(srcdir)",""), - prefix + "_LDADD = src/libqmckl.la", + prefix + "_LDADD = src/libqmckl.la", prefix + "_LDFLAGS = -no-install", "" ] + tmp = "dist_testdata_DATA = " + for dir in glob("share/qmckl/test_data/*"): + for f in glob("%s/*"%(dir)): + tmp += " \\\n "+f + tmp += "\n" + output += tmp.split("\n") + output+= ["", "## Documentation", "",