mirror of https://github.com/QMCPACK/qmcpack.git
Use std::filesystem::path
Signed-off-by: Steven Hahn <hahnse@ornl.gov>
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@ -19,6 +19,7 @@ tests/solids/NiO_a4_e48_pp/NiO-fcc-supertwist111-supershift000-S1.h5
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# Visual Studio code settings
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.vscode/
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.cache/
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# Doxygen output
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doxygen/output/
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@ -27,6 +27,7 @@
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#include "QMCWaveFunctions/BandInfo.h"
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#include "QMCWaveFunctions/AtomicOrbital.h"
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#include "Numerics/HDFNumericAttrib.h"
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#include <filesystem>
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#include <map>
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#define PW_COEFF_NORM_TOLERANCE 1e-6
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@ -78,14 +79,12 @@ struct Int4less
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*/
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struct H5OrbSet
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{
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///type of orbitals defined
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int OrbitalType;
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///index for the spin set
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int SpinSet;
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///number of orbitals that belong to this set
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int NumOrbs;
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///name of the HDF5 file
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std::string FileName;
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std::filesystem::path FileName;
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/** true if a < b
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*
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* The ordering
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@ -106,9 +105,8 @@ struct H5OrbSet
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return a.FileName < b.FileName;
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}
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H5OrbSet(const H5OrbSet& a) : SpinSet(a.SpinSet), NumOrbs(a.NumOrbs), FileName(a.FileName) {}
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H5OrbSet(std::string name, int spinSet, int numOrbs) : SpinSet(spinSet), NumOrbs(numOrbs), FileName(name) {}
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H5OrbSet() {}
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H5OrbSet() = default;
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};
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/** EinsplineSet builder
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@ -158,7 +156,7 @@ public:
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// HDF5-related data and functions //
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//////////////////////////////////////
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hid_t H5FileID;
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std::string H5FileName;
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std::filesystem::path H5FileName;
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// HDF5 orbital file version
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typedef enum
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{
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@ -133,7 +133,7 @@ void hdf_archive::set_access_plist(boost::mpi3::communicator& comm, bool request
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#endif
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bool hdf_archive::create(const std::string& fname, unsigned flags)
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bool hdf_archive::create(const std::filesystem::path& fname, unsigned flags)
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{
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if (Mode[NOIO])
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return true;
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@ -144,7 +144,7 @@ bool hdf_archive::create(const std::string& fname, unsigned flags)
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return file_id != is_closed;
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}
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bool hdf_archive::open(const std::string& fname, unsigned flags)
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bool hdf_archive::open(const std::filesystem::path& fname, unsigned flags)
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{
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if (Mode[NOIO])
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return true;
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@ -21,8 +21,11 @@
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#include "hdf_pete.h"
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#include "hdf_stl.h"
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#include "hdf_hyperslab.h"
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#include <stack>
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#include <bitset>
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#include <filesystem>
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#include <stack>
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#ifdef HAVE_MPI
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namespace boost
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{
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@ -114,14 +117,14 @@ public:
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* @param flags i/o mode
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* @return true, if creation is successful
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*/
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bool create(const std::string& fname, unsigned flags = H5F_ACC_TRUNC);
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bool create(const std::filesystem::path& fname, unsigned flags = H5F_ACC_TRUNC);
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/** open a file
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* @param fname name of hdf5 file
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* @param flags i/o mode
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* @return file_id, if open is successful
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*/
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bool open(const std::string& fname, unsigned flags = H5F_ACC_RDWR);
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bool open(const std::filesystem::path& fname, unsigned flags = H5F_ACC_RDWR);
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///close all the open groups and file
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void close();
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