fns compile

CMakeLists.txt

@@ -23,7 +23,7 @@ project(
   Libint2Compiler
   VERSION ${LibintRepository_VERSION}
   DESCRIPTION
-    "Libint: A library for the evaluation of molecular integrals of many-body operators over Gaussian functions"
+    "A library for the evaluation of molecular integrals of many-body operators over Gaussian functions"
   HOMEPAGE_URL "http://libint.valeyev.net"
   LANGUAGES CXX
   )
@@ -36,6 +36,7 @@ set(${PROJECT_NAME}_LICENSE "GPL-3.0 for generator; LGPL-3.0 for generated")
 #   describe`, these are the authoritative version source (formerly in configure.ac)
 set(LIBINT_BUILDID "post999")
 set(LIBINT_SOVERSION "2:3:0")
+set(LIBINT_DOI "10.5281/zenodo.10369117")  # 2.8.0
 
 include(int_versions)
 

INSTALL.md

@@ -130,3 +130,27 @@ Eventually, these will be CMake Components, too.
    bs - library integrals use ordering  bagel    + standard  = bagel
    bo - library integrals use ordering           + orca
 ```
+
+### Interfacing
+
+Eventually (approximately 2.9.0 CMake-based), additional functions will be available to retrive Libint version, commit, and literature citation. Below are outputs at the libtool stage.
+
+```
+auto Mmp = libint2::libint_version();
+printf("Version: Numeric=%s Sortable=%s Commit=%s\n", libint2::libint_version_string(false).c_str(), libint2::libint_version_string(true).c_str(), libint2::libint_commit().c_str());
+printf("Version: Major=%d minor=%d patch=%d\n", std::get<0>(Mmp), std::get<1>(Mmp), std::get<2>(Mmp));
+printf("Citation: DOI=%s Ref=%s\n", libint2::libint_reference_doi().c_str(), libint2::libint_reference().c_str());
+printf("Citation: BibTex=%s\n", libint2::libint_bibtex().c_str());
+```
+```
+Version: Numeric=2.8.0 Sortable= Commit=
+Version: Major=2 minor=8 patch=0
+Citation: DOI= Ref=Libint: , Version  Edward F. Valeev, http://libint.valeyev.net/
+Citation: BibTex=@Misc{Libint2,
+  author = {E.~F.~Valeev},
+  title = {\textsc{Libint}: },
+  howpublished = {http://libint.valeyev.net/},
+  note = {version },
+  year = {}
+}
+```

cmake/modules/int_versions.cmake

@@ -1,7 +1,9 @@
 # top-level CMakeLists.txt has defined:
 # * PROJECT_VERSION_{MAJOR|MINOR|PATCH} through `project(... VERSION)`
+# * Libint2Compiler_DESCRIPTION through `project(... DESCRIPTION)`
 # * LIBINT_BUILDID
 # * LIBINT_SOVERSION
+# * LIBINT_DOI
 # * LibintRepository_{VERSION|DESCRIBE|COMMIT|DISTANCE} through `dynamic_version()`
 
 # note that 3rd version integer is PATCH in CMake and MICRO in Libint
@@ -25,9 +27,13 @@ endif()
 string(SUBSTRING ${LibintRepository_COMMIT} 0 7 LIBINT_GIT_COMMIT)
 message(DEBUG "LIBINT_GIT_COMMIT         ${LIBINT_GIT_COMMIT}")
 
+# Below goes into BibTeX citation. Currently year of export. For year of tag, parse:
+# `git show -s --no-notes --date=short --pretty='%cd' v2.7.2` responds: 2022-06-20
 string(TIMESTAMP LIBINT_VERSION_YEAR "%Y")
 message(DEBUG "LIBINT_VERSION_YEAR       ${LIBINT_VERSION_YEAR}")
 
+set(LIBINT_DESCRIPTION "${Libint2Compiler_DESCRIPTION}")
+message(DEBUG "LIBINT_DESCRIPTION        ${LIBINT_DESCRIPTION}")
 
 # <<<  Build Version  >>>
 

include/libint2/util/configuration.h

@@ -21,6 +21,8 @@
 #ifndef _libint2_include_libint2_util_configuration_h_
 #define _libint2_include_libint2_util_configuration_h_
 
+#include <stdbool.h>
+
 /* Runtime accessor for the library configuration:
    integral derivatives, AM, orderings, etc.
    @return the semicolon-separated strings from CMake components */
@@ -31,9 +33,9 @@ void libint_version(int *, int *, int *);
 
 /* Get the version of Libint as a string
     @return the version string. At release, strictly "M.m.p" (no alpha/rc/etc.).
-    Beyond release (ext=True), returns "M.m.p.postD" where D is distance from
-   release. Beyond release (ext=False), returns most recent release, "M.m.p". */
-const char *libint_version_string(bool ext = true);
+    Beyond release (arg=true), returns "M.m.p.postD" where D is distance from
+   release. Beyond release (arg=false), returns most recent release, "M.m.p". */
+const char *libint_version_string(bool);
 
 /* Get the git commit at which library was generated
     @return the commit as a 7-char abbreviated string */
@@ -96,8 +98,8 @@ inline std::tuple<int, int, int> libint_version() {
 /// @param[in] whether to return the simple-sortable last release or a
 /// per-commit version
 /// @return the version string. At release, strictly "M.m.p" (no alpha/rc/etc.).
-/// Beyond release (ext=True), returns "M.m.p.postD" where D is distance from
-/// release. Beyond release (ext=False), returns most recent release, "M.m.p".
+/// Beyond release (ext=true), returns "M.m.p.postD" where D is distance from
+/// release. Beyond release (ext=false), returns most recent release, "M.m.p".
 inline std::string libint_version_string(bool ext = true) {
   std::string version = ::libint_version_string(ext);
   return version;

src/lib/libint/configuration.cc

@@ -18,6 +18,11 @@
  *
  */
 
+#include <libint2/util/configuration.h>
+
+#include <cstdio>
+#include <cstring>
+
 const char *configuration_accessor(void) {
   // return "@Libint2_CONFIG_COMPONENTS@";
   return "(nyi)";
@@ -27,7 +32,7 @@ void libint_version(int *major, int *minor, int *micro) {
   *major = -1;
   *minor = -1;
   *micro = -1;
-  sscanf(libint_version_string(ext = false), "%d.%d.%d", major, minor, micro);
+  std::sscanf(libint_version_string(false), "%d.%d.%d", major, minor, micro);
 }
 
 const char *libint_version_string(bool ext) {
@@ -40,23 +45,22 @@ const char *libint_version_string(bool ext) {
 const char *libint_commit(void) { return "@LIBINT_GIT_COMMIT@"; }
 
 const char *libint_reference(void) {
-  std::string ref;
-  ref =
-      "Libint: A library for the evaluation of molecular integrals of "
-      "many-body operators over Gaussian functions, Version " +
-      std::string(libint_version_string()) +
-      " Edward F. Valeev, http://libint.valeyev.net/";
-  return ref.c_str();
-}
+  std::string ref = "Libint: @LIBINT_DESCRIPTION@, Version " +
+                    std::string(libint_version_string(true)) +
+                    " Edward F. Valeev, http://libint.valeyev.net/";
 
-const char *libint_reference_doi(void) {
-  return "10.5281/zenodo.10369117";  // 2.8.0
+  auto slen = ref.length();
+  char *cref = new char[slen + 1];
+  std::memcpy(cref, ref.c_str(), slen);
+  cref[slen] = '\0';
+  return cref;
 }
 
+const char *libint_reference_doi(void) { return "@LIBINT_DOI@"; }
+
 const char *libint_bibtex(void) {
   return "@Misc{Libint2,\n  author = {E.~F.~Valeev},\n  title = "
-         "{\\textsc{Libint}: A library for the evaluation of molecular "
-         "integrals of many-body operators over Gaussian functions},\n  "
+         "{\\textsc{Libint}: @LIBINT_DESCRIPTION@},\n  "
          "howpublished = {http://libint.valeyev.net/},\n  note = {version "
          "@Libint2_VERSION@},\n  year = {@LIBINT_VERSION_YEAR@}\n}\n";
 }

tests/unit/test.cc

@@ -66,6 +66,11 @@ int main(int argc, char* argv[]) {
          libint2::configuration_accessor().c_str());
   printf("Supports: dddd=%d mmmm=%d FF=%d\n", libint2::supports("eri_dddd_d0"),
          libint2::supports("eri_mmmm_d0"), libint2::supports("eri_FF_d0"));
+  auto Mmp = libint2::libint_version();
+  printf("Version: Numeric=%s Sortable=%s Commit=%s\n", libint2::libint_version_string(false).c_str(), libint2::libint_version_string(true).c_str(), libint2::libint_commit().c_str());
+  printf("Version: Major=%d minor=%d patch=%d\n", std::get<0>(Mmp), std::get<1>(Mmp), std::get<2>(Mmp));
+  printf("Citation: DOI=%s Ref=%s\n", libint2::libint_reference_doi().c_str(), libint2::libint_reference().c_str());
+  printf("Citation: BibTex=%s\n", libint2::libint_bibtex().c_str());
 
 #ifdef LIBINT_HAS_MPFR
   // default to 256 bits of precision for mpf_class