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Ghemical: Molecular modelling - Message forums

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Does ghemical build with mpqc-2.0.0?
Submitted by Tommi Hassinen; posted on Friday, October 26, 2001
Hello, I just found out 5 minutes ago that MPQC-2.0.0 is released... Thanks! So, specific porting to version 2.0.0 is needed, and Ghemical 0.80 won't work with this new version. In the meantime, could you keep using the older version 1.2.5 of MPQC until we can fix this? Tommi



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Does ghemical build with mpqc-2.0.0?
Submitted by Nobody; posted on Saturday, October 20, 2001
Hello, I'm having trouble building ghemical with mpqc-2.0.0. It could be my weird setup - mpqc include files under /usr/include/mpqc/ and the libraries under /usr/lib/mpqc, but perhaps ghemical needs to be ported to 2.0.0? Anyway, here is the error output: make[1]: Entering directory `/home/mbanck/src/ghemical-0.80/src/common' g++ -DPRIMARY_PATH=\"/usr/local/share/ghemical/\" -DFORMAT_PATH=\"/usr/local/share/ghemical/0.80\" -c -g -O2 -I/usr/include/mpqc -I/usr/lib/mpqc -I../../src/graphics -I../../src/common -I../../oelib -I/home/mbanck/src/ghemical-0.80/src ./qm1mdl.cpp In file included from ./qm1mdl.cpp:15: qm1e_mpqc.h:56: syntax error before `;' qm1e_mpqc.h:57: syntax error before `;' qm1e_mpqc.h:59: syntax error before `;' qm1e_mpqc.h:60: syntax error before `;' qm1e_mpqc.h:62: syntax error before `;' qm1e_mpqc.h:64: syntax error before `;' qm1e_mpqc.h:65: syntax error before `;' make[1]: *** [qm1mdl.o] Error 1 make[1]: Leaving directory `/home/mbanck/src/ghemical-0.80/src/common' I patched ghemical so that it doesn't look for $(MPQC_SRC_DIR)/src/lib but directly in $(MPQC_SRC_DIR) and configured it like ./configure --with-mpqc-src=/usr/include/mpqc --with-mpqc-target=/usr/lib/mpqc (Some information on which files are actually needed would be appreciated) So I'm not sure if this is because I configured ghemical the wrong way or because mpqc-2.0.0 doesn't play nicely with ghemical-0.80 (or current CVS, as there seem to be no related changes since the release) thanks, Michael Banck
Does ghemical build with mpqc-2.0.0?
Submitted by Tommi Hassinen; posted on Friday, October 26, 2001
Hello, I just found out 5 minutes ago that MPQC-2.0.0 is released... Thanks! So, specific porting to version 2.0.0 is needed, and Ghemical 0.80 won't work with this new version. In the meantime, could you keep using the older version 1.2.5 of MPQC until we can fix this? Tommi
Does ghemical build with mpqc-2.0.0?
Submitted by Nobody; posted on Friday, November 02, 2001
Actually, I tried building ghemical with mpqc-2.0.0 again and, strangly enough, this time I got some more informative error messages: /usr/include/mpqc/util/ref/ref.h: In method `Ref<SCMatrixKit>::Ref<DescribedClas s>(const Ref<DescribedClass> &)': ./qm1e_mpqc.cpp:68: instantiated from here /usr/include/mpqc/util/ref/ref.h:347: type `SCMatrixKit' is not a base type for type `DescribedClass' /usr/include/mpqc/util/ref/ref.h: In method `class Ref<MolecularEnergy> & Ref<Mo lecularEnergy>::operator =<DescribedClass>(const Ref<DescribedClass> &)': ./qm1e_mpqc.cpp:71: instantiated from here /usr/include/mpqc/util/ref/ref.h:435: type `MolecularEnergy' is not a base type for type `DescribedClass' /usr/include/mpqc/util/ref/ref.h: In method `class Ref<OneBodyWavefunction> & Re f<OneBodyWavefunction>::operator =<MolecularEnergy>(const Ref<MolecularEnergy> & )': ./qm1e_mpqc.cpp:72: instantiated from here /usr/include/mpqc/util/ref/ref.h:435: type `OneBodyWavefunction' is not a base t ype for type `MolecularEnergy' /usr/include/mpqc/util/ref/ref.h: In method `class Ref<Wavefunction> & Ref<Wavef unction>::operator =<MolecularEnergy>(const Ref<MolecularEnergy> &)': ./qm1e_mpqc.cpp:72: instantiated from here /usr/include/mpqc/util/ref/ref.h:435: type `Wavefunction' is not a base type for type `MolecularEnergy' ./qm1e_mpqc.cpp: In method `fGL qm1_eng_mpqc::GetESP(fGL *, fGL *)': ./qm1e_mpqc.cpp:271: `RefPointChargeData' undeclared (first use this function) ./qm1e_mpqc.cpp:271: (Each undeclared identifier is reported only once ./qm1e_mpqc.cpp:271: for each function it appears in.) ./qm1e_mpqc.cpp:271: parse error before `=' ./qm1e_mpqc.cpp:273: `RefOneBodyInt' undeclared (first use this function) ./qm1e_mpqc.cpp:274: `RefSCElementOp' undeclared (first use this function) ./qm1e_mpqc.cpp:281: `RefSCElementScalarProduct' undeclared (first use this func tion) ./qm1e_mpqc.cpp:281: parse error before `=' ./qm1e_mpqc.cpp:282: `RefSCElementOp2' undeclared (first use this function) ./qm1e_mpqc.cpp:284: `pc_op' undeclared (first use this function) ./qm1e_mpqc.cpp:285: `sp' undeclared (first use this function) ./qm1e_mpqc.cpp:286: `generic_sp' undeclared (first use this function) make[1]: *** [qm1e_mpqc.o] Error 1 make: *** [all] Error 1 Don't know if this is of any help...
Does ghemical build with mpqc-2.0.0?
Submitted by Tommi Hassinen; posted on Tuesday, November 06, 2001
Hello, I still haven't had a chance to look at the new 2.0.0 version of MPQC yet, and it might take some time (read: probably several months) until I can seriously start this job. I looked at the source briefly, and from the errors I would conclude that some classes (or class names) are simply changed that much in v2 so that the old code won't work anymore. I don't believe that porting to v2 is very difficult, and at some point it will certainly be done. But it will take some time and unfortunately I don't have this time right now. :( Tommi

 

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