1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
|
Index: mpqc3-20170114/external/Psi3
===================================================================
--- mpqc3-20170114.orig/external/Psi3
+++ mpqc3-20170114/external/Psi3
@@ -55,6 +55,18 @@ if (PSI3)
if (NOT PSI3_COMPILES)
message(FATAL_ERROR "Could not compile Psi3 test program")
endif()
+
+ # check for psio::purge() function
+ CHECK_CXX_SOURCE_COMPILES(
+ "
+ #include <libpsio/psio.hpp>
+ extern \"C\" char *gprgid() { return \"test\"; }
+ int main(int argc, char** argv) {
+ psi::PSIO psio;
+ psio.purge(1);
+ return 0;
+ }
+ " HAVE_PSIO_PURGE)
set(HAVE_PSI3 TRUE)
message(STATUS "Found PSI3:")
Index: mpqc3-20170114/src/lib/mpqc_config.h.in
===================================================================
--- mpqc3-20170114.orig/src/lib/mpqc_config.h.in
+++ mpqc3-20170114/src/lib/mpqc_config.h.in
@@ -214,6 +214,9 @@
/* Define if Psi-MPQC interface can be compiled. */
#cmakedefine HAVE_PSI3
+/* Define if libPSI_psio has purge function. */
+#cmakedefine HAVE_PSIO_PURGE
+
/* The location of Psi3 root directory. */
#cmakedefine PSI3ROOTDIR "@PSI3ROOTDIR@"
Index: mpqc3-20170114/src/lib/chemistry/qc/psi/psiexenv.cc
===================================================================
--- mpqc3-20170114.orig/src/lib/chemistry/qc/psi/psiexenv.cc
+++ mpqc3-20170114/src/lib/chemistry/qc/psi/psiexenv.cc
@@ -231,11 +231,13 @@ void PsiExEnv::run_psi(bool skip_input)
if (skip_input)
cmdline_args.push_back(std::string("--noinput"));
+#ifdef HAVE_PSIO_PURGE
if(keep_output_) {
cmdline_args.push_back(std::string("--keepoutput"));
keep_output_ = false;
}
+#endif
run_psi_module("psi3", cmdline_args);
}
@@ -255,15 +257,21 @@ void PsiExEnv::run_psi_module(const char
#ifdef HAVE_POSIX_SPAWN
{
std::vector<std::string> allargs(7 + args.size());
- allargs[0] = psiprefix_ + "/" + module;
- allargs[1] = "-f";
- allargs[2] = inputname_;
- allargs[3] = "-o";
- allargs[4] = outputname_;
- allargs[5] = "-p";
- allargs[6] = fileprefix_;
- for(int i=0; i<args.size(); ++i)
- allargs[7+i] = args[i];
+ if (strcmp(module,"psiclean")) {
+ allargs[0] = psiprefix_ + "/" + module;
+ allargs[1] = "-f";
+ allargs[2] = inputname_;
+ allargs[3] = "-o";
+ allargs[4] = outputname_;
+ allargs[5] = "-p";
+ allargs[6] = fileprefix_;
+ for(int i=0; i<args.size(); ++i)
+ allargs[7+i] = args[i];
+ } else {
+ allargs[0] = psiprefix_ + "/" + module;
+ allargs[1] = inputname_;
+ allargs.resize(2);
+ }
const size_t n = allargs.size();
char** spawnedArgs = new char*[n+1]; spawnedArgs[n] = NULL;
for(int i=0; i<n; ++i)
@@ -288,7 +296,7 @@ void PsiExEnv::run_psi_module(const char
// check the status of the completed call
if (WIFEXITED(status)) { // module called exit()
const int retval = WEXITSTATUS(status);
- if (retval != 0) {
+ if (retval != 0 && strcmp(module,"psiclean")) {
std::ostringstream oss; oss << "PsiExEnv::run_psi_module -- module " << module << " returned nonzero, check psi output";
throw SystemException(oss.str().c_str(),__FILE__,__LINE__);
}
@@ -338,7 +346,11 @@ void PsiExEnv::run_psiclean(bool fullcle
// can't run unless input file has been created
if (psiinput_)
+#ifdef HAVE_PSIO_PURGE
psio_.purge(fullclean);
+#else
+ run_psi_module("psiclean", std::vector<std::string>());
+#endif
}
void PsiExEnv::print(std::ostream&o) const
|
