jcerezochem / fcc_tools Goto Github PK
View Code? Open in Web Editor NEWTools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)
License: GNU General Public License v2.0
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fcc_tools's Issues
Apply shift to simulated experiment, not reference
When the reference spectrum is loaded on top of the simulated profile, the current shift/scale implementation is applied to reference spectrum while keeping simulated spectrum fixed. It would be natural to expect the opposite manipulation strategy, i.e. to keep reference spectrum fixed and apply shifting/scaling to simulated spectrum. Would it be feasible to implement this option as well, perhaps with respective toggle control? (request by Aleksander T)
molden_manage.f90 is not included
When I install fcc_tools with make command, the following errors occurred:
make[1]: *** No rule to make target '../modules/molden_manage.f90', needed by '../modules/molden_manage.o'. Stop.
It seems that the molden_manage.f90 is not included in the src. Thanks.
Erratic behavior of the broadening HWHM control
There is an erratic behavior of the broadening HWHM control when the reference spectrum is loaded and momenta analysis is selected. After respective momenta values for both convoluted and reference spectra are printed out in the analysis panel, changing the HWHM value results in extreme scaledown of both spectral lines. This is not the case when only simulated spectrum is present. (issue found by Aleksander T)
compilation problem
Dear developer!
I would like to use your program, but the following problems occurred during the compilation process.
(base) quark@quark-virtual-machine:~/fcc_tools-master$ ./fix_time_stamps.sh
(base) quark@quark-virtual-machine:~/fcc_tools-master$ ./fix_time_stamps.sh
(base) quark@quark-virtual-machine:~/fcc_tools-master$ ./configure --bindir INSTALLPATH
configure: error: expected an absolute directory name for --bindir: INSTALLPATH
(base) quark@quark-virtual-machine:~/fcc_tools-master$ ./configure --bindir: home/quark/fcc_tools-master
configure: error: unrecognized option: `--bindir:'
Try `./configure --help' for more information
(base) quark@quark-virtual-machine:~/fcc_tools-master$ ./configure --bindir home/quark/fcc_tools-master
configure: error: expected an absolute directory name for --bindir: home/quark/fcc_tools-master
(base) quark@quark-virtual-machine:~/fcc_tools-master$ ./configure --bindir home/quark/fcc_tools-master
configure: error: expected an absolute directory name for --bindir: home/quark/fcc_tools-master
(base) quark@quark-virtual-machine:~/fcc_tools-master$ ^C
(base) quark@quark-virtual-machine:~/fcc_tools-master$ ./configure --bindir=home/quark/fcc_tools-master
configure: error: expected an absolute directory name for --bindir: home/quark/fcc_tools-master
(base) quark@quark-virtual-machine:~/fcc_tools-master$ ./configure --bindir=/home/quark/fcc_tools-master
checking for a BSD-compatible install... /usr/bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... /usr/bin/mkdir -p
checking for gawk... gawk
checking whether make sets $(MAKE)... yes
checking whether make supports nested variables... yes
checking for gfortran... gfortran
checking whether the Fortran compiler works... yes
checking for Fortran compiler default output file name... a.out
checking for suffix of executables...
checking whether we are cross compiling... no
checking for suffix of object files... o
checking whether we are using the GNU Fortran compiler... yes
checking whether gfortran accepts -g... yes
checking for dsyev in -llapack... yes
forrtl: severe (24): end-of-file during read, unit 5, file /proc/5804/fd/0, line 25, position 0
Image PC Routine Line Source
sort 000000000040C80B Unknown Unknown Unknown
sort 0000000000430E9E Unknown Unknown Unknown
sort 000000000040425D Unknown Unknown Unknown
sort 0000000000403822 Unknown Unknown Unknown
libc-2.31.so 0000153E9A3ED0B3 __libc_start_main Unknown Unknown
sort 000000000040372E Unknown Unknown Unknown
checking that generated files are newer than configure... done
configure: creating ./config.status
config.status: creating Makefile
config.status: creating src/generators/Makefile
config.status: creating python/Makefile
config.status: creating tests/Makefile
forrtl: severe (24): end-of-file during read, unit 5, file /proc/5972/fd/0, line 25, position 0
Image PC Routine Line Source
sort 000000000040C80B Unknown Unknown Unknown
sort 0000000000430E9E Unknown Unknown Unknown
sort 000000000040425D Unknown Unknown Unknown
sort 0000000000403822 Unknown Unknown Unknown
libc-2.31.so 000015055DAFA0B3 __libc_start_main Unknown Unknown
sort 000000000040372E Unknown Unknown Unknown
forrtl: severe (24): end-of-file during read, unit 5, file /proc/5977/fd/0, line 77, position 0
Image PC Routine Line Source
sort 000000000040C80B Unknown Unknown Unknown
sort 0000000000430E9E Unknown Unknown Unknown
sort 000000000040425D Unknown Unknown Unknown
sort 0000000000403822 Unknown Unknown Unknown
libc-2.31.so 000014E3144BC0B3 __libc_start_main Unknown Unknown
sort 000000000040372E Unknown Unknown Unknown
(base) quark@quark-virtual-machine:~/fcc_tools-master$ make
Making all in src/generators
make[1]: вход в каталог «/home/quark/fcc_tools-master/src/generators»
gfortran -c -o version.o version.f90
gfortran -c -o ../modules/verbosity.o ../modules/verbosity.f90
gfortran -c -o ../modules/constants.o ../modules/constants.f90
gfortran -c -o ../modules/alerts.o ../modules/alerts.f90
gfortran -c -o ../modules/MatrixMod_red.o ../modules/MatrixMod_red.f90
gfortran -c -o ../modules/line_preprocess.o ../modules/line_preprocess.f90
gfortran -c -o ../modules/fcc_basics.o ../modules/fcc_basics.f90
gfortran -c -o ../modules/gamess_manage.o ../modules/gamess_manage.f90
gfortran -c -o ../modules/gaussian_manage.o ../modules/gaussian_manage.f90
gfortran -c -o ../modules/cfour_manage.o ../modules/cfour_manage.f90
gfortran -c -o ../modules/gmx_manage.o ../modules/gmx_manage.f90
gfortran -c -o ../modules/psi4_manage.o ../modules/psi4_manage.f90
gfortran -c -o ../modules/molcas_manage.o ../modules/molcas_manage.f90
gfortran -c -o ../modules/molden_manage.o ../modules/molden_manage.f90
gfortran -c -o ../modules/molpro_manage.o ../modules/molpro_manage.f90
gfortran -c -o ../modules/turbomol_manage.o ../modules/turbomol_manage.f90
gfortran -c -o ../modules/orca_manage.o ../modules/orca_manage.f90
gfortran -c -o ../modules/fcc_manage.o ../modules/fcc_manage.f90
gfortran -c -o ../modules/fcc_io.o ../modules/fcc_io.f90
gfortran -c -o ../modules/vibrational_analysis.o ../modules/vibrational_analysis.f90
gfortran -c -o gen_fcc_state.o gen_fcc_state.f90
gen_fcc_state.f90:401:74:
401 | Freq(i) = dsign(dsqrt(dabs(Freq(i))*HARTtoJ/BOHRtoM**2/AMUtoKG)/2.d0/pi/cvel/1.d2,Freq(i))
| 1
Error: Symbol ‘amutokg’ at (1) has no IMPLICIT type; did you mean ‘autokg’?
gen_fcc_state.f90:401:88:
401 | Freq(i) = dsign(dsqrt(dabs(Freq(i))*HARTtoJ/BOHRtoM**2/AMUtoKG)/2.d0/pi/cvel/1.d2,Freq(i))
| 1
Error: Symbol ‘cvel’ at (1) has no IMPLICIT type; did you mean ‘vec’?
gen_fcc_state.f90:164:12:
164 | j = atnum_from_atmass(Mass(i))
| 1
Error: Function ‘atnum_from_atmass’ at (1) has no IMPLICIT type; did you mean ‘atnum_from_atname’?
gen_fcc_state.f90:465:20:
465 | k = atnum_from_atmass(Mass(i))
| 1
Error: Function ‘atnum_from_atmass’ at (1) has no IMPLICIT type; did you mean ‘atnum_from_atname’?
make[1]: *** [Makefile:461: gen_fcc_state.o] Ошибка 1
make[1]: выход из каталога «/home/quark/fcc_tools-master/src/generators»
make: *** [Makefile:327: all-recursive] Ошибка 1
(base) quark@quark-virtual-machine:~/fcc_tools-master$
Please help me fix it.
Best regards, Eugene
How to generate fcc_analyzer_PyQt5 input file?
I have used the FCclasses3 to do EM/OPA, but I didn't get the " fort.21/Assigments.dat (assignments) and either fort.22/Bin_Spectrum.dat" for fcc_analyzer after finished the calculation.
So how to generate fcc_analyzer_PyQt5 input file?
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