Merge pull request #221 from openmopac/patch23

Patch for header packaging

CITATION.cff

@@ -2,9 +2,9 @@ cff-version: 1.2.0
 message: "If you use this software for a scientific publication, please cite it as below."
 title: MOPAC
 type: software
-version: 23.0.0
+version: 23.0.1
 doi: 10.5281/zenodo.6511958
-date-released: 2024-01-29
+date-released: 2024-11-10
 authors:
   - family-names: Moussa
     given-names: "Jonathan E."

CMakeLists.txt

@@ -177,12 +177,13 @@ endif()
 
 # Pass version & commit information to MOPAC's Fortran source
 target_compile_definitions(mopac-core PRIVATE MOPAC_VERSION_FULL="${PROJECT_VERSION}")
-if(NOT GIT_HASH)
-  execute_process(COMMAND git rev-parse HEAD OUTPUT_VARIABLE GIT_HASH)
-endif()
+option(GIT_HASH "Enable THREADS keyword using OpenMP API" ON)
 if(GIT_HASH)
-  string(STRIP ${GIT_HASH} GIT_HASH)
-  target_compile_definitions(mopac-core PRIVATE MOPAC_GIT_HASH="${GIT_HASH}")
+  execute_process(COMMAND git rev-parse HEAD OUTPUT_VARIABLE GIT_HASH_VAL)
+  if(GIT_HASH_VAL)
+    string(STRIP ${GIT_HASH_VAL} GIT_HASH_VAL)
+    target_compile_definitions(mopac-core PRIVATE MOPAC_GIT_HASH="${GIT_HASH_VAL}")
+  endif()
 endif()
 
 # Try to use CMake's system of finding BLAS & LAPACK libraries
@@ -324,9 +325,9 @@ install(FILES "${CMAKE_SOURCE_DIR}/.github/mopac.ico" DESTINATION "." COMPONENT
 install(FILES "${CMAKE_SOURCE_DIR}/CITATION.cff"
               "${CMAKE_SOURCE_DIR}/COPYING"
               "${CMAKE_SOURCE_DIR}/COPYING.lesser" DESTINATION "." COMPONENT redist EXCLUDE_FROM_ALL)
-install(FILES "${CMAKE_SOURCE_DIR}/include/mopac_api.h" DESTINATION ${CMAKE_INSTALL_INCLUDEDIR} COMPONENT redist EXCLUDE_FROM_ALL)
-install(FILES "${CMAKE_SOURCE_DIR}/include/mopac_api_internal.F90" DESTINATION ${CMAKE_INSTALL_INCLUDEDIR} COMPONENT redist EXCLUDE_FROM_ALL)
-install(FILES "${CMAKE_SOURCE_DIR}/include/mopac_api_f.F90" DESTINATION ${CMAKE_INSTALL_INCLUDEDIR} COMPONENT redist EXCLUDE_FROM_ALL)
+install(FILES "${CMAKE_SOURCE_DIR}/include/mopac.h" DESTINATION ${CMAKE_INSTALL_INCLUDEDIR} COMPONENT main)
+install(FILES "${CMAKE_SOURCE_DIR}/include/mopac_wrapper_internal.F90" DESTINATION ${CMAKE_INSTALL_INCLUDEDIR} COMPONENT redist EXCLUDE_FROM_ALL)
+install(FILES "${CMAKE_SOURCE_DIR}/include/mopac_wrapper.F90" DESTINATION ${CMAKE_INSTALL_INCLUDEDIR} COMPONENT redist EXCLUDE_FROM_ALL)
 install(FILES "${CMAKE_SOURCE_DIR}/include/LICENSE" DESTINATION ${CMAKE_INSTALL_INCLUDEDIR} COMPONENT redist EXCLUDE_FROM_ALL)
 
 # Install the executables and library

README.md

@@ -110,10 +110,10 @@ the subroutine `run_mopac_from_input_f(path_to_file)` in the `mopac_api_f` modul
 
 ### Diskless/stateless API
 
-A subset of MOPAC calculations can be run through a C-like Application Programming Interface (API) defined by the `mopac_api.h` C header file
+A subset of MOPAC calculations can be run through a C-like Application Programming Interface (API) defined by the `mopac.h` C header file
 in the `include` directory, which also has a Fortran wrapper for convenience to Fortran software developers. Calculations run through this API
 do not use any input or output files or any other form of disk access, and the data structures of the API contain all relevant information
-regarding the input and output of the MOPAC calculation. The functionality and data exposed by this API is limited, and has been designed to
+regarding the input and output of the MOPAC calculation. The functionality and data exposed by this API is limited and has been designed to
 align with the most common observed uses of MOPAC. Future expansion of this functionality and data will be considered upon request.
 
 ## Citation

include/CMakeLists.txt

@@ -14,5 +14,5 @@
 # You should have received a copy of the GNU Lesser General Public License
 # along with this program.  If not, see <https://www.gnu.org/licenses/>.
 
-target_sources(mopac-api-test PRIVATE mopac_api_f.F90)
-target_sources(mopac-api-test PRIVATE mopac_api_internal.F90)
+target_sources(mopac-api-test PRIVATE mopac_wrapper.F90)
+target_sources(mopac-api-test PRIVATE mopac_wrapper_internal.F90)

include/README.md

@@ -1,6 +1,6 @@
 # MOPAC include files
 
 For OS-level ABI-compatibility, the MOPAC API is bound to C. The data structures and function prototypes of this C-like API
-are provided in the `mopac_api.h` header file. It is possible but inconvenient to use the C-like API in other Fortran software,
-so a Fortran convenience wrapper is also provided here. Because this wrapper needs to be compiled with the software using the
-MOPAC API, it is being provided with a permissive MIT license to allow broad use.
+are provided in the `mopac.h` header file. It is possible but inconvenient to use the C-like API in other Fortran software,
+so a Fortran convenience wrapper is also provided here. Because it needs to be compiled with the software that is calling the
+MOPAC API, the Fortran wrapper source files are being provided with a permissive MIT license to allow for broad use.

include/mopac_api.h → include/mopac.h

@@ -1,10 +1,23 @@
 /* Molecular Orbital PACkage (MOPAC)
  * Copyright (C) 2021, Virginia Polytechnic Institute and State University
+ *
+ * MOPAC is free software: you can redistribute it and/or modify it under
+ * the terms of the GNU Lesser General Public License as published by
+ * the Free Software Foundation, either version 3 of the License, or
+ * (at your option) any later version.
+ *
+ * MOPAC is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public License
+ * along with this program.  If not, see <https://www.gnu.org/licenses/>.
  */
 
 /* Diskless/stateless Application Programming Interface (API) to core MOPAC operations */
-#ifndef MOPAC_API_H
-#define MOPAC_API_H
+#ifndef MOPAC_H
+#define MOPAC_H
 
 /*
 This C-like MOPAC API consists of 4 data structures - mopac_system, mopac_properties, mopac_state,

src/run_mopac.F90

@@ -116,7 +116,11 @@ subroutine run_mopac
         call getarg (i, jobnam)
 #endif
         if (jobnam == '-V' .OR. jobnam == '--version') then
+#ifdef MOPAC_GIT_HASH
           write(*,"(a)") "MOPAC version "//trim(verson)//" commit "//trim(git_hash)
+#else
+          write(*,"(a)") "MOPAC version "//trim(verson)
+#endif
           stop
         endif
       end do