Initial qpms version metadata in library and output files

Merge branch 'versioning'

CMakeLists.txt

@@ -10,7 +10,7 @@ include(GNUInstallDirs)
 
 project (QPMS)
 
-
+list(APPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/")
 
 macro(use_c99)
   if (CMAKE_VERSION VERSION_LESS "3.1")

cmake/GetGitRevisionDescription.cmake

@@ -0,0 +1,284 @@
+# - Returns a version string from Git
+#
+# These functions force a re-configure on each git commit so that you can
+# trust the values of the variables in your build system.
+#
+#  get_git_head_revision(<refspecvar> <hashvar> [ALLOW_LOOKING_ABOVE_CMAKE_SOURCE_DIR])
+#
+# Returns the refspec and sha hash of the current head revision
+#
+#  git_describe(<var> [<additional arguments to git describe> ...])
+#
+# Returns the results of git describe on the source tree, and adjusting
+# the output so that it tests false if an error occurs.
+#
+#  git_describe_working_tree(<var> [<additional arguments to git describe> ...])
+#
+# Returns the results of git describe on the working tree (--dirty option),
+# and adjusting the output so that it tests false if an error occurs.
+#
+#  git_get_exact_tag(<var> [<additional arguments to git describe> ...])
+#
+# Returns the results of git describe --exact-match on the source tree,
+# and adjusting the output so that it tests false if there was no exact
+# matching tag.
+#
+#  git_local_changes(<var>)
+#
+# Returns either "CLEAN" or "DIRTY" with respect to uncommitted changes.
+# Uses the return code of "git diff-index --quiet HEAD --".
+# Does not regard untracked files.
+#
+# Requires CMake 2.6 or newer (uses the 'function' command)
+#
+# Original Author:
+# 2009-2020 Ryan Pavlik <ryan.pavlik@gmail.com> <abiryan@ryand.net>
+# http://academic.cleardefinition.com
+#
+# Copyright 2009-2013, Iowa State University.
+# Copyright 2013-2020, Ryan Pavlik
+# Copyright 2013-2020, Contributors
+# SPDX-License-Identifier: BSL-1.0
+# Distributed under the Boost Software License, Version 1.0.
+# (See accompanying file LICENSE_1_0.txt or copy at
+# http://www.boost.org/LICENSE_1_0.txt)
+
+if(__get_git_revision_description)
+    return()
+endif()
+set(__get_git_revision_description YES)
+
+# We must run the following at "include" time, not at function call time,
+# to find the path to this module rather than the path to a calling list file
+get_filename_component(_gitdescmoddir ${CMAKE_CURRENT_LIST_FILE} PATH)
+
+# Function _git_find_closest_git_dir finds the next closest .git directory
+# that is part of any directory in the path defined by _start_dir.
+# The result is returned in the parent scope variable whose name is passed
+# as variable _git_dir_var. If no .git directory can be found, the
+# function returns an empty string via _git_dir_var.
+#
+# Example: Given a path C:/bla/foo/bar and assuming C:/bla/.git exists and
+# neither foo nor bar contain a file/directory .git. This wil return
+# C:/bla/.git
+#
+function(_git_find_closest_git_dir _start_dir _git_dir_var)
+    set(cur_dir "${_start_dir}")
+    set(git_dir "${_start_dir}/.git")
+    while(NOT EXISTS "${git_dir}")
+        # .git dir not found, search parent directories
+        set(git_previous_parent "${cur_dir}")
+        get_filename_component(cur_dir "${cur_dir}" DIRECTORY)
+        if(cur_dir STREQUAL git_previous_parent)
+            # We have reached the root directory, we are not in git
+            set(${_git_dir_var}
+                ""
+                PARENT_SCOPE)
+            return()
+        endif()
+        set(git_dir "${cur_dir}/.git")
+    endwhile()
+    set(${_git_dir_var}
+        "${git_dir}"
+        PARENT_SCOPE)
+endfunction()
+
+function(get_git_head_revision _refspecvar _hashvar)
+    _git_find_closest_git_dir("${CMAKE_CURRENT_SOURCE_DIR}" GIT_DIR)
+
+    if("${ARGN}" STREQUAL "ALLOW_LOOKING_ABOVE_CMAKE_SOURCE_DIR")
+        set(ALLOW_LOOKING_ABOVE_CMAKE_SOURCE_DIR TRUE)
+    else()
+        set(ALLOW_LOOKING_ABOVE_CMAKE_SOURCE_DIR FALSE)
+    endif()
+    if(NOT "${GIT_DIR}" STREQUAL "")
+        file(RELATIVE_PATH _relative_to_source_dir "${CMAKE_SOURCE_DIR}"
+             "${GIT_DIR}")
+        if("${_relative_to_source_dir}" MATCHES "[.][.]" AND NOT ALLOW_LOOKING_ABOVE_CMAKE_SOURCE_DIR)
+            # We've gone above the CMake root dir.
+            set(GIT_DIR "")
+        endif()
+    endif()
+    if("${GIT_DIR}" STREQUAL "")
+        set(${_refspecvar}
+            "GITDIR-NOTFOUND"
+            PARENT_SCOPE)
+        set(${_hashvar}
+            "GITDIR-NOTFOUND"
+            PARENT_SCOPE)
+        return()
+    endif()
+
+    # Check if the current source dir is a git submodule or a worktree.
+    # In both cases .git is a file instead of a directory.
+    #
+    if(NOT IS_DIRECTORY ${GIT_DIR})
+        # The following git command will return a non empty string that
+        # points to the super project working tree if the current
+        # source dir is inside a git submodule.
+        # Otherwise the command will return an empty string.
+        #
+        execute_process(
+            COMMAND "${GIT_EXECUTABLE}" rev-parse
+                    --show-superproject-working-tree
+            WORKING_DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}"
+            OUTPUT_VARIABLE out
+            ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE)
+        if(NOT "${out}" STREQUAL "")
+            # If out is empty, GIT_DIR/CMAKE_CURRENT_SOURCE_DIR is in a submodule
+            file(READ ${GIT_DIR} submodule)
+            string(REGEX REPLACE "gitdir: (.*)$" "\\1" GIT_DIR_RELATIVE
+                                 ${submodule})
+            string(STRIP ${GIT_DIR_RELATIVE} GIT_DIR_RELATIVE)
+            get_filename_component(SUBMODULE_DIR ${GIT_DIR} PATH)
+            get_filename_component(GIT_DIR ${SUBMODULE_DIR}/${GIT_DIR_RELATIVE}
+                                   ABSOLUTE)
+            set(HEAD_SOURCE_FILE "${GIT_DIR}/HEAD")
+        else()
+            # GIT_DIR/CMAKE_CURRENT_SOURCE_DIR is in a worktree
+            file(READ ${GIT_DIR} worktree_ref)
+            # The .git directory contains a path to the worktree information directory
+            # inside the parent git repo of the worktree.
+            #
+            string(REGEX REPLACE "gitdir: (.*)$" "\\1" git_worktree_dir
+                                 ${worktree_ref})
+            string(STRIP ${git_worktree_dir} git_worktree_dir)
+            _git_find_closest_git_dir("${git_worktree_dir}" GIT_DIR)
+            set(HEAD_SOURCE_FILE "${git_worktree_dir}/HEAD")
+        endif()
+    else()
+        set(HEAD_SOURCE_FILE "${GIT_DIR}/HEAD")
+    endif()
+    set(GIT_DATA "${CMAKE_CURRENT_BINARY_DIR}/CMakeFiles/git-data")
+    if(NOT EXISTS "${GIT_DATA}")
+        file(MAKE_DIRECTORY "${GIT_DATA}")
+    endif()
+
+    if(NOT EXISTS "${HEAD_SOURCE_FILE}")
+        return()
+    endif()
+    set(HEAD_FILE "${GIT_DATA}/HEAD")
+    configure_file("${HEAD_SOURCE_FILE}" "${HEAD_FILE}" COPYONLY)
+
+    configure_file("${_gitdescmoddir}/GetGitRevisionDescription.cmake.in"
+                   "${GIT_DATA}/grabRef.cmake" @ONLY)
+    include("${GIT_DATA}/grabRef.cmake")
+
+    set(${_refspecvar}
+        "${HEAD_REF}"
+        PARENT_SCOPE)
+    set(${_hashvar}
+        "${HEAD_HASH}"
+        PARENT_SCOPE)
+endfunction()
+
+function(git_describe _var)
+    if(NOT GIT_FOUND)
+        find_package(Git QUIET)
+    endif()
+    get_git_head_revision(refspec hash)
+    if(NOT GIT_FOUND)
+        set(${_var}
+            "GIT-NOTFOUND"
+            PARENT_SCOPE)
+        return()
+    endif()
+    if(NOT hash)
+        set(${_var}
+            "HEAD-HASH-NOTFOUND"
+            PARENT_SCOPE)
+        return()
+    endif()
+
+    # TODO sanitize
+    #if((${ARGN}" MATCHES "&&") OR
+    #	(ARGN MATCHES "||") OR
+    #	(ARGN MATCHES "\\;"))
+    #	message("Please report the following error to the project!")
+    #	message(FATAL_ERROR "Looks like someone's doing something nefarious with git_describe! Passed arguments ${ARGN}")
+    #endif()
+
+    #message(STATUS "Arguments to execute_process: ${ARGN}")
+
+    execute_process(
+        COMMAND "${GIT_EXECUTABLE}" describe --tags --always ${hash} ${ARGN}
+        WORKING_DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}"
+        RESULT_VARIABLE res
+        OUTPUT_VARIABLE out
+        ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE)
+    if(NOT res EQUAL 0)
+        set(out "${out}-${res}-NOTFOUND")
+    endif()
+
+    set(${_var}
+        "${out}"
+        PARENT_SCOPE)
+endfunction()
+
+function(git_describe_working_tree _var)
+    if(NOT GIT_FOUND)
+        find_package(Git QUIET)
+    endif()
+    if(NOT GIT_FOUND)
+        set(${_var}
+            "GIT-NOTFOUND"
+            PARENT_SCOPE)
+        return()
+    endif()
+
+    execute_process(
+        COMMAND "${GIT_EXECUTABLE}" describe --dirty ${ARGN}
+        WORKING_DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}"
+        RESULT_VARIABLE res
+        OUTPUT_VARIABLE out
+        ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE)
+    if(NOT res EQUAL 0)
+        set(out "${out}-${res}-NOTFOUND")
+    endif()
+
+    set(${_var}
+        "${out}"
+        PARENT_SCOPE)
+endfunction()
+
+function(git_get_exact_tag _var)
+    git_describe(out --exact-match ${ARGN})
+    set(${_var}
+        "${out}"
+        PARENT_SCOPE)
+endfunction()
+
+function(git_local_changes _var)
+    if(NOT GIT_FOUND)
+        find_package(Git QUIET)
+    endif()
+    get_git_head_revision(refspec hash)
+    if(NOT GIT_FOUND)
+        set(${_var}
+            "GIT-NOTFOUND"
+            PARENT_SCOPE)
+        return()
+    endif()
+    if(NOT hash)
+        set(${_var}
+            "HEAD-HASH-NOTFOUND"
+            PARENT_SCOPE)
+        return()
+    endif()
+
+    execute_process(
+        COMMAND "${GIT_EXECUTABLE}" diff-index --quiet HEAD --
+        WORKING_DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}"
+        RESULT_VARIABLE res
+        OUTPUT_VARIABLE out
+        ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE)
+    if(res EQUAL 0)
+        set(${_var}
+            "CLEAN"
+            PARENT_SCOPE)
+    else()
+        set(${_var}
+            "DIRTY"
+            PARENT_SCOPE)
+    endif()
+endfunction()

cmake/GetGitRevisionDescription.cmake.in

@@ -0,0 +1,43 @@
+#
+# Internal file for GetGitRevisionDescription.cmake
+#
+# Requires CMake 2.6 or newer (uses the 'function' command)
+#
+# Original Author:
+# 2009-2010 Ryan Pavlik <rpavlik@iastate.edu> <abiryan@ryand.net>
+# http://academic.cleardefinition.com
+# Iowa State University HCI Graduate Program/VRAC
+#
+# Copyright 2009-2012, Iowa State University
+# Copyright 2011-2015, Contributors
+# Distributed under the Boost Software License, Version 1.0.
+# (See accompanying file LICENSE_1_0.txt or copy at
+# http://www.boost.org/LICENSE_1_0.txt)
+# SPDX-License-Identifier: BSL-1.0
+
+set(HEAD_HASH)
+
+file(READ "@HEAD_FILE@" HEAD_CONTENTS LIMIT 1024)
+
+string(STRIP "${HEAD_CONTENTS}" HEAD_CONTENTS)
+if(HEAD_CONTENTS MATCHES "ref")
+	# named branch
+	string(REPLACE "ref: " "" HEAD_REF "${HEAD_CONTENTS}")
+	if(EXISTS "@GIT_DIR@/${HEAD_REF}")
+		configure_file("@GIT_DIR@/${HEAD_REF}" "@GIT_DATA@/head-ref" COPYONLY)
+	else()
+		configure_file("@GIT_DIR@/packed-refs" "@GIT_DATA@/packed-refs" COPYONLY)
+		file(READ "@GIT_DATA@/packed-refs" PACKED_REFS)
+		if(${PACKED_REFS} MATCHES "([0-9a-z]*) ${HEAD_REF}")
+			set(HEAD_HASH "${CMAKE_MATCH_1}")
+		endif()
+	endif()
+else()
+	# detached HEAD
+	configure_file("@GIT_DIR@/HEAD" "@GIT_DATA@/head-ref" COPYONLY)
+endif()
+
+if(NOT HEAD_HASH)
+	file(READ "@GIT_DATA@/head-ref" HEAD_HASH LIMIT 1024)
+	string(STRIP "${HEAD_HASH}" HEAD_HASH)
+endif()

cmake/LICENSE_1_0.txt

@@ -0,0 +1,23 @@
+Boost Software License - Version 1.0 - August 17th, 2003
+
+Permission is hereby granted, free of charge, to any person or organization
+obtaining a copy of the software and accompanying documentation covered by
+this license (the "Software") to use, reproduce, display, distribute,
+execute, and transmit the Software, and to prepare derivative works of the
+Software, and to permit third-parties to whom the Software is furnished to
+do so, all subject to the following:
+
+The copyright notices in the Software and this entire statement, including
+the above license grant, this restriction and the following disclaimer,
+must be included in all copies of the Software, in whole or in part, and
+all derivative works of the Software, unless such copies or derivative
+works are solely in the form of machine-executable object code generated by
+a source language processor.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE, TITLE AND NON-INFRINGEMENT. IN NO EVENT
+SHALL THE COPYRIGHT HOLDERS OR ANYONE DISTRIBUTING THE SOFTWARE BE LIABLE
+FOR ANY DAMAGES OR OTHER LIABILITY, WHETHER IN CONTRACT, TORT OR OTHERWISE,
+ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
+DEALINGS IN THE SOFTWARE.

misc/finiterectlat-constant-driving.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python3
 
 import math
-from qpms.argproc import ArgParser, make_dict_action, sslice
+from qpms.argproc import ArgParser, make_dict_action, sslice, annotate_pdf_metadata
 figscale=3
 
 ap = ArgParser(['rectlattice2d_finite', 'single_particle', 'single_lMax', 'single_omega'])
@@ -44,7 +44,7 @@ import numpy as np
 import qpms
 from qpms.cybspec import BaseSpec
 from qpms.cytmatrices import CTMatrix, TMatrixGenerator
-from qpms.qpms_c import Particle
+from qpms.qpms_c import Particle, qpms_library_version
 from qpms.cymaterials import EpsMu, EpsMuGenerator, LorentzDrudeModel, lorentz_drude
 from qpms.cycommon import DebugFlags, dbgmsg_enable
 from qpms import FinitePointGroup, ScatteringSystem, BesselType, eV, hbar
@@ -225,7 +225,7 @@ for iri in range(ss.nirreps):
             scattered_full[spi, y] += scattered_ir_unpacked[spi, y]
     if a.save_gradually:
         iriout = outfile_tmp + ".%d" % iri
-        np.savez(iriout, iri=iri, meta=vars(a), 
+        np.savez(iriout, iri=iri, meta={**vars(a), 'qpms_version' : qpms.__version__()}, 
 		 omega=omega, wavenumber=wavenumber, nelem=nelem, wavevector=np.array(a.wavevector), phases=phases, 
                  positions = ss.positions[:,:2],
                  scattered_ir_packed = scattered_ir[iri], 
@@ -251,7 +251,7 @@ if not math.isnan(a.ccd_distance):
     logging.info("Far fields done")
 
 outfile = defaultprefix + ".npz" if a.output is None else a.output
-np.savez(outfile, meta=vars(a), 
+np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, 
 		 omega=omega, wavenumber=wavenumber, nelem=nelem, wavevector=np.array(a.wavevector), phases=phases, 
                  positions = ss.positions[:,:2],
                  scattered_ir_packed = scattered_ir, 
@@ -355,6 +355,7 @@ if a.plot or (a.plot_out is not None):
                     axes[y,gg].yaxis.set_major_formatter(plt.NullFormatter())
         fig.text(0, 0, str(slicepairs[spi]), horizontalalignment='left', verticalalignment='bottom')
         pp.savefig()
+    annotate_pdf_metadata(pp, scriptname="finiterectlat-constant-driving.py")
     pp.close()
 
 exit(0)

misc/finiterectlat-modes.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python3
 
 import math
-from qpms.argproc import ArgParser
+from qpms.argproc import ArgParser, annotate_pdf_metadata
 
 
 ap = ArgParser(['rectlattice2d_finite', 'background_analytical', 'single_particle', 'single_lMax', ])
@@ -100,7 +100,7 @@ results['inside_contour'] = inside_ellipse((results['eigval'].real, results['eig
 results['refractive_index_internal'] = [medium(om).n for om in results['eigval']]
 
 outfile = defaultprefix + (('_ir%s_%s.npz' % (str(iri), irname)) if iri is not None else '.npz') if a.output is None else a.output
-np.savez(outfile, meta=vars(a), **results)
+np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, **results)
 logging.info("Saved to %s" % outfile)
 
 exit(0)
@@ -110,7 +110,7 @@ if a.plot or (a.plot_out is not None):
     import matplotlib
     matplotlib.use('pdf')
     from matplotlib import pyplot as plt
-
+    from matplotlib.backends.backend_pdf import PdfPages
     fig = plt.figure()
     ax = fig.add_subplot(111)
     ax.plot(sinalpha_list, σ_ext*1e12,label='$\sigma_\mathrm{ext}$')
@@ -119,9 +119,11 @@ if a.plot or (a.plot_out is not None):
     ax.legend()
     ax.set_xlabel('$\sin\\alpha$')
     ax.set_ylabel('$\sigma/\mathrm{\mu m^2}$')
-    
+        
     plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
-    fig.savefig(plotfile)
+    with PdfPages(plotfile) as pdf:
+        pdf.savefig(fig)
+        annotate_pdf_metadata(pdf, scriptname='finiterectlat-modes.py')
 
 exit(0)
 

misc/finiterectlat-scatter.py

@@ -111,7 +111,7 @@ for i, omega in enumerate(ap.allomegas):
             σ_scat_arr_ir[i, j, iri] = np.vdot(fi,np.dot(translation_matrix, fi)).real/wavenumber**2
         if a.save_gradually:
             iriout = outfile_tmp + ".%d.%d" % (i, iri)
-            np.savez(iriout, omegai=i, iri=iri, meta=vars(a), omega=omega, k_sph=k_sph_list, k_cart = k_cart_arr, E_cart=E_cart_list, E_sph=np.array(E_sph),
+            np.savez(iriout, omegai=i, iri=iri, meta={**vars(a), 'qpms_version' : qpms.__version__()}, omega=omega, k_sph=k_sph_list, k_cart = k_cart_arr, E_cart=E_cart_list, E_sph=np.array(E_sph),
                      wavenumber=wavenumber, σ_ext_list_ir=σ_ext_arr_ir[i,:,iri], σ_scat_list_ir=σ_scat_list_ir[i,:,iri])
             logging.info("partial results saved to %s"%iriout)
 
@@ -122,7 +122,8 @@ for i, omega in enumerate(ap.allomegas):
 
 
 outfile = defaultprefix + ".npz" if a.output is None else a.output
-np.savez(outfile, meta=vars(a), k_sph=k_sph_list, k_cart = k_cart_arr, E_cart=E_cart_list, E_sph=np.array(E_sph),
+np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, 
+        k_sph=k_sph_list, k_cart = k_cart_arr, E_cart=E_cart_list, E_sph=np.array(E_sph),
         σ_ext=σ_ext_arr,σ_abs=σ_abs_arr,σ_scat=σ_scat_arr,
         σ_ext_ir=σ_ext_arr_ir,σ_abs_ir=σ_abs_arr_ir,σ_scat_ir=σ_scat_arr_ir, omega=ap.allomegas, wavenumbers=wavenumbers
        )
@@ -231,6 +232,7 @@ if a.plot or (a.plot_out is not None):
 
             pdf.savefig(fig)
             plt.close(fig)
+        annotate_pdf_metadata(pdf, scriptname="finiterectlat-scatter.py")
 
 
 exit(0)

misc/infiniterectlat-k0realfreqsvd.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python3
 
 import math
-from qpms.argproc import ArgParser
+from qpms.argproc import ArgParser, annotate_pdf_metadata
 
 ap = ArgParser(['rectlattice2d', 'single_particle', 'single_lMax', 'omega_seq'])
 ap.add_argument("-o", "--output", type=str, required=False, help='output path (if not provided, will be generated automatically)')
@@ -93,7 +93,7 @@ for i, omega in enumerate(omegas):
         SVs[iri][i] = np.linalg.svd(ImTW_packed, compute_uv = False)
 
 outfile = defaultprefix + ".npz" if a.output is None else a.output
-np.savez(outfile, meta=vars(a), omegas=omegas, wavenumbers=wavenumbers, SVs=np.concatenate(SVs, axis=-1), irrep_names=ss1.irrep_names, irrep_sizes=ss1.saecv_sizes, unitcell_area=ss.unitcell_volume
+np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, omegas=omegas, wavenumbers=wavenumbers, SVs=np.concatenate(SVs, axis=-1), irrep_names=ss1.irrep_names, irrep_sizes=ss1.saecv_sizes, unitcell_area=ss.unitcell_volume
        )
 logging.info("Saved to %s" % outfile)
 
@@ -102,7 +102,8 @@ if a.plot or (a.plot_out is not None):
     import matplotlib
     matplotlib.use('pdf')
     from matplotlib import pyplot as plt
-
+    from matplotlib.backends.backend_pdf import PdfPages
+    
     fig = plt.figure()
     ax = fig.add_subplot(111)
     cc = plt.rcParams['axes.prop_cycle']()
@@ -117,9 +118,11 @@ if a.plot or (a.plot_out is not None):
     ax.set_xlabel('$\hbar \omega / \mathrm{eV}$')
     ax.set_ylabel('Singular values')
     ax.legend()
-    
+
     plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
-    fig.savefig(plotfile)
+    with PdfPages(plotfile) as pdf:
+        pdf.savefig(fig)
+        annotate_pdf_metadata(pdf, scriptname='infiniterectlat-k0realfreqsvd.py')
 
 exit(0)
 

misc/infiniterectlat-scatter.py

@@ -2,7 +2,7 @@
 
 import math
 pi = math.pi
-from qpms.argproc import ArgParser
+from qpms.argproc import ArgParser, annotate_pdf_metadata
 
 ap = ArgParser(['rectlattice2d', 'single_particle', 'single_lMax', 'omega_seq_real_ng', 'planewave'])
 ap.add_argument("-o", "--output", type=str, required=False, help='output path (if not provided, will be generated automatically)')
@@ -106,7 +106,7 @@ with pgsl_ignore_error(15): # avoid gsl crashing on underflow
 σ_abs_arr = σ_ext_arr - σ_scat_arr
 
 outfile = defaultprefix + ".npz" if a.output is None else a.output
-np.savez(outfile, meta=vars(a), dir_sph=dir_sph_list, k_cart = k_cart_arr, omega = ap.allomegas, E_cart = E_cart_list, wavenumbers= wavenumbers, σ_ext=σ_ext_arr,σ_abs=σ_abs_arr,σ_scat=σ_scat_arr, unitcell_area=ss.unitcell_volume
+np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, dir_sph=dir_sph_list, k_cart = k_cart_arr, omega = ap.allomegas, E_cart = E_cart_list, wavenumbers= wavenumbers, σ_ext=σ_ext_arr,σ_abs=σ_abs_arr,σ_scat=σ_scat_arr, unitcell_area=ss.unitcell_volume
        )
 logging.info("Saved to %s" % outfile)
 
@@ -214,6 +214,6 @@ if a.plot or (a.plot_out is not None):
             
             pdf.savefig(fig)
             plt.close(fig)
-
+        annotate_pdf_metadata(pdf)
 exit(0)
 

misc/lat2d_modes.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python3
 
 import math
-from qpms.argproc import ArgParser, sfloat
+from qpms.argproc import ArgParser, sfloat, annotate_pdf_metadata
 
 ap = ArgParser(['const_real_background', 'lattice2d', 'multi_particle']) # TODO general analytical background
     
@@ -112,7 +112,7 @@ res['inside_contour'] = inside_ellipse((res['eigval'].real, res['eigval'].imag),
 #del res['omega']  If contour points are not needed...
 #del res['ImTW'] # not if dbg=false anyway
 outfile = defaultprefix + ".npz" if a.output is None else a.output
-np.savez(outfile, meta=vars(a), empty_freqs=np.array(empty_freqs), 
+np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, empty_freqs=np.array(empty_freqs), 
         ss_positions=ss.positions, ss_fullvec_poffsets=ss.fullvec_poffsets, 
         ss_fullvec_psizes=ss.fullvec_psizes,
         ss_bspecs_flat = np.concatenate(ss.bspecs),
@@ -132,6 +132,7 @@ if a.plot or (a.plot_out is not None):
     import matplotlib
     matplotlib.use('pdf')
     from matplotlib import pyplot as plt
+    from matplotlib.backends.backend_pdf import PdfPages
 
     fig = plt.figure()
     ax = fig.add_subplot(111,)
@@ -155,8 +156,11 @@ if a.plot or (a.plot_out is not None):
     ax.set_ylim([ymin-.1*yspan, ymax+.1*yspan])
     ax.set_xlabel('$\hbar \Re \omega / \mathrm{eV}$')
     ax.set_ylabel('$\hbar \Im \omega / \mathrm{meV}$')
+
     plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
-    fig.savefig(plotfile)
+    with PdfPages(plotfile) as pdf:
+        pdf.savefig(fig)
+        annotate_pdf_metadata(pdf, scriptname='lat2d_modes.py')
 
 exit(0)
 

misc/lat2d_realfreqsvd.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python3
 
 import math
-from qpms.argproc import ArgParser, sfloat
+from qpms.argproc import ArgParser, sfloat, annotate_pdf_metadata
 
 ap = ArgParser(['background', 'lattice2d', 'multi_particle',  'omega_seq'])
 
@@ -88,7 +88,7 @@ for i, omega in enumerate(omegas):
         SVs[iri][i] = np.linalg.svd(ImTW_packed, compute_uv = False)
 
 outfile = defaultprefix + ".npz" if a.output is None else a.output
-np.savez(outfile, meta=vars(a), omegas=omegas, wavenumbers=wavenumbers, SVs=np.concatenate(SVs, axis=-1), irrep_names=ss1.irrep_names, irrep_sizes=ss1.saecv_sizes, unitcell_area=ss.unitcell_volume
+np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, omegas=omegas, wavenumbers=wavenumbers, SVs=np.concatenate(SVs, axis=-1), irrep_names=ss1.irrep_names, irrep_sizes=ss1.saecv_sizes, unitcell_area=ss.unitcell_volume
        )
 logging.info("Saved to %s" % outfile)
 
@@ -97,6 +97,7 @@ if a.plot or (a.plot_out is not None):
     import matplotlib
     matplotlib.use('pdf')
     from matplotlib import pyplot as plt
+    from matplotlib.backends.backend_pdf import PdfPages
 
     fig = plt.figure()
     ax = fig.add_subplot(111)
@@ -118,9 +119,11 @@ if a.plot or (a.plot_out is not None):
     ax.set_xlabel('$\hbar \omega / \mathrm{eV}$')
     ax.set_ylabel('Singular values')
     ax.legend()
-    
+
     plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
-    fig.savefig(plotfile)
+    with PdfPages(plotfile) as pdf:
+        pdf.savefig(fig)
+        annotate_pdf_metadata(pdf, scriptname='lat2d_realfreqsvd.py')
 
 exit(0)
 

misc/rectlat_simple_modes.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python3
 
 import math
-from qpms.argproc import ArgParser
+from qpms.argproc import ArgParser, annotate_pdf_metadata
 
 ap = ArgParser(['rectlattice2d', 'const_real_background', 'single_particle', 'single_lMax']) # const_real_background needed for calculation of the diffracted orders
 ap.add_argument("-k", nargs=2, type=float, required=True, help='k vector', metavar=('K_X', 'K_Y'))
@@ -116,7 +116,7 @@ res['refractive_index_internal'] = [emg(om).n for om in res['eigval']]
 #del res['omega']  If contour points are not needed...
 #del res['ImTW'] # not if dbg=false anyway
 outfile = defaultprefix + ".npz" if a.output is None else a.output
-np.savez(outfile, meta=vars(a), empty_freqs=np.array(empty_freqs), 
+np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, empty_freqs=np.array(empty_freqs), 
         ss_positions=ss.positions, ss_fullvec_poffsets=ss.fullvec_poffsets, 
         ss_fullvec_psizes=ss.fullvec_psizes,
         ss_bspecs_flat = np.concatenate(ss.bspecs),
@@ -133,6 +133,7 @@ if a.plot or (a.plot_out is not None):
     import matplotlib
     matplotlib.use('pdf')
     from matplotlib import pyplot as plt
+    from matplotlib.backends.backend_pdf import PdfPages
 
     fig = plt.figure()
     ax = fig.add_subplot(111,)
@@ -156,8 +157,11 @@ if a.plot or (a.plot_out is not None):
     ax.set_ylim([ymin-.1*yspan, ymax+.1*yspan])
     ax.set_xlabel('$\hbar \Re \omega / \mathrm{eV}$')
     ax.set_ylabel('$\hbar \Im \omega / \mathrm{meV}$')
+
     plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
-    fig.savefig(plotfile)
+    with PdfPages(plotfile) as pdf:
+        pdf.savefig(fig)
+        annotate_pdf_metadata(pdf, scriptname="rectlat_simple_modes.py")
 
 exit(0)
 

qpms/CMakeLists.txt

@@ -7,15 +7,23 @@ find_package(LAPACK REQUIRED)
 # and other not very relevant warnings
 set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -Wno-int-in-bool-context -Wno-comment")
 
+# version file
+include(GetGitRevisionDescription)
+get_git_head_revision(GIT_REFSPEC GIT_SHA1)
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/version.c.in" "${CMAKE_CURRENT_BINARY_DIR}/version.c" @ONLY)
+list(APPEND SOURCES "${CMAKE_CURRENT_BINARY_DIR}/version.c" version.h)
+
 #includes
 set (DIRS ${GSL_INCLUDE_DIRS} ${GSLCBLAS_INCLUDE_DIRS})
 include_directories(${DIRS})
 
+
+
 add_library (qpms SHARED translations.c tmatrices.c vecprint.c vswf.c wigner.c ewald.c
 	ewaldsf.c pointgroups.c latticegens.c
 	lattices2d.c gaunt.c error.c legendre.c symmetries.c vecprint.c
 	bessel.c own_zgemm.c parsing.c scatsystem.c materials.c drudeparam_data.c
-	lll.c beyn.c trivialgroup.c
+	lll.c beyn.c trivialgroup.c version.c
 	)
 use_c99()
 

qpms/__init__.py

@@ -1,5 +1,3 @@
-from pkg_resources import get_distribution
-__version__ = get_distribution('qpms').version
 
 import os as __os
 from sys import platform as __platform
@@ -7,7 +5,7 @@ from sys import platform as __platform
 import warnings as __warnings
 
 try:
-    from .qpms_c import PointGroup, FinitePointGroup, FinitePointGroupElement, Particle, scatsystem_set_nthreads, ScatteringSystem, ScatteringMatrix, pitau, set_gsl_pythonic_error_handling, pgsl_ignore_error, gamma_inc, lll_reduce
+    from .qpms_c import PointGroup, FinitePointGroup, FinitePointGroupElement, Particle, scatsystem_set_nthreads, ScatteringSystem, ScatteringMatrix, pitau, set_gsl_pythonic_error_handling, pgsl_ignore_error, gamma_inc, lll_reduce, qpms_library_version
 except ImportError as ex:
     if __platform == "linux" or __platform == "linux2":
         if 'LD_LIBRARY_PATH' not in __os.environ.keys():
@@ -24,6 +22,11 @@ from .cymaterials import MaterialInterpolator, EpsMu, LorentzDrudeModel, lorentz
 from .cycommon import dbgmsg_enable, dbgmsg_disable, dbgmsg_active, BesselType, VSWFType
 from .cywaves import vswf_single
 
+def __version__():
+    from pkg_resources import get_distribution
+    librev = qpms_library_version()
+    return get_distribution('qpms').version + (("lr:"+librev) if librev else "")
+
 #from .qpms_p import * # don't import automatically (adds around 0.5 s delay and depends on scipy)
 from .constants import *
 

qpms/argproc.py

@@ -540,3 +540,22 @@ class ArgParser:
             plist.extend([Particle(pos, t, bspec=bspec) for pos in poss])
         return plist
 
+#TODO perhaps move into another module
+def annotate_pdf_metadata(pdfPages, scriptname=None, keywords=None, author=None, title=None, subject=None, **kwargs):
+    """Adds QPMS version-related metadata to a matplotlib PdfPages object
+
+    Use before closing the PDF file.
+    """
+    from .qpms_c import qpms_library_version
+    d = pdfPages.infodict()
+    d['Creator'] = "QPMS%s (lib rev. %s), https://qpms.necada.org" % (
+        "" if scriptname is None else (" "+scriptname), qpms_library_version())
+    if author is not None:
+        d['Author'] = author
+    if title is not None:
+        d['Title'] = title
+    if subject is not None:
+        d['Subject'] = subject
+    if keywords is not None:
+        d['Keywords'] = ' '.join(keywords)
+    d.update(kwargs) 

qpms/qpms_c.pyx

@@ -17,6 +17,9 @@ from .cymaterials cimport EpsMuGenerator, EpsMu
 from libc.stdlib cimport malloc, free, calloc
 import warnings
 
+def qpms_library_version():
+    return "git_" + qpms_version_git_sha1.decode('utf-8')
+
 from cython.parallel cimport prange, parallel
 from cython cimport boundscheck, wraparound
 

qpms/qpms_cdefs.pxd

@@ -4,6 +4,9 @@ ctypedef double complex cdouble
 
 from libc.stdint cimport *
 
+cdef extern from "version.h":
+    const char *qpms_version_git_sha1
+
 cdef extern from "gsl/gsl_errno.h":
     ctypedef void gsl_error_handler_t (const char *reason, const char *file,
             int line, int gsl_errno)

qpms/version.c.in

@@ -0,0 +1,2 @@
+#define QPMS_GIT_SHA1 "@GIT_SHA1@"
+const char qpms_version_git_sha1[] = QPMS_GIT_SHA1;

qpms/version.h

@@ -0,0 +1,4 @@
+#ifndef QPMS_VERSION_H
+#define QPMS_VERSION_H
+extern const char qpms_version_git_sha1[];
+#endif //QPMS_VERSION_H