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update for v 1.6.8
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@shahramyalameha
shahramyalameha committed Jul 11, 2021
1 parent e32d317 commit edbaec4
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Showing 4 changed files with 99 additions and 15 deletions.
22 changes: 22 additions & 0 deletions soc/Eatools_api.f90
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@@ -0,0 +1,22 @@
subroutine aip_get_online(mpid)
implicit none
character (len=175), dimension(17) :: char3
character (len=16) :: key,mpid
INTEGER :: i
key='32O9CtVDAwGz8UZk'
open(12, file="/home/shahram/Desktop/Cubelast/code/programMY/AAEP/soc/eatools_v1.6.4/db/api.bin")
open(13, file="aip.py")
do i=1,12
read(12,"(Z)") char3(i)
enddo
close(12)
write(13,"(A)") '#!/usr/bin/env python3'
write(13,"(3A)")"id_com='",trim(mpid),"'"
write(13,"(3A)") 'api_key= "',key,'"'
do i=2,12
write(13,"(A)")char3(i)
enddo
close(13)
End subroutine


38 changes: 34 additions & 4 deletions soc/Eatools_main.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -339,13 +339,14 @@ PROGRAM AAEP_main
WRITE(*,*)" AELAS-------------------------( VASP )-=> 3"
WRITE(*,*)" ElaStic-----------------------( QE,Wien2k,Exciting )-=> 4"
WRITE(*,*)" Using Cij Tensor in Cij.dat---( Other codes )-=> 5"
WRITE(*,*)" Using EC Databank-------------( MP )-=> 6"
WRITE(*,*)" Using EC Databank-------------( offline MP )-=> 6"
WRITE(*,*)" Using EC Databank-------------( online MP )-=> 7"
Write(*,*)" Back --------------------------------------------------=> 0"
!WRITE(*,*)"============================================================"
CALL SYSTEM('tput setaf 33;tput bold; echo "============================================================";tput sgr0')
READ(*,*) Ncod
IF(Ncod .EQ. 0) then; Goto 225; endif
IF (Ncod .eq. 1 .OR. Ncod .eq. 2 .OR. Ncod .eq. 3 .OR. Ncod .eq. 4 .OR. Ncod .eq. 5.OR. Ncod .eq. 6 ) THEN
IF (Ncod .eq. 1 .OR. Ncod .eq. 2 .OR. Ncod .eq. 3 .OR. Ncod .eq. 4 .OR. Ncod .eq. 5 .OR. Ncod .eq. 6 .OR. Ncod .eq. 7) THEN
WRITE(*,*)" > Want to calculate phase and group velocities? (Y/n)" !> select code for calculate of phase and group velocities
READ(*,*)yn_veloc
IF (yn_veloc=='Y' .or. yn_veloc=='y') then
Expand Down Expand Up @@ -438,7 +439,7 @@ PROGRAM AAEP_main

IF (Ncod .EQ. 6) then
5050 WRITE(*,*)"> ENTER ID: (EXAMPEL: mp-10 or mvc-916)"
WRITE(*,*)"============================="
WRITE(*,*)"============================= offline"
read(*,*)myid
CALL databank(myid,yesno)

Expand All @@ -459,9 +460,38 @@ PROGRAM AAEP_main
CALL system('mv Cij-id.dat Cij.dat')
GOTO 101
ENDIF



IF (Ncod .EQ. 7) then
5051 WRITE(*,*)"> ENTER ID: (EXAMPEL: mp-10 or mvc-916)"
WRITE(*,*)"============================= online"
read(*,*)myid
CALL aip_get_online(myid)
CALL system ("chmod +x aip.py; ./aip.py > Cij-id.dat")
IF (yesno=='N')then
WRITE(*,*)"----------------------------------------------"
WRITE(*,*)"> Want to repeat again?(Y/n)"
READ(*,*)yesno2
IF (yesno2=='Y'.or. yesno2=='y')then
CALL SYSTEM('clear')
GOTO 5051
ELSE
GOTO 1370
END IF
END IF

CALL sleep (2)
CALL system('clear')
CALL system('mv Cij-id.dat Cij.dat')
CALL system("rm aip.py")
GOTO 101
ENDIF
ELSE
WRITE(*,*)"Invalid input!"; go to 1370
ENDIF


CALL system('clear')
101 OPEN(11,FILE="Cij.dat",status='old', err=1369) ! read cij data inpout
READ(11,*) C(1,1),C(1,2),C(1,3),C(1,4),C(1,5),C(1,6)
Expand Down Expand Up @@ -578,7 +608,7 @@ PROGRAM AAEP_main
WRITE(*,*)"======================================";
CALL system ('tput setaf 9;tput bold; echo " > Elastic Stability Conditions: Unstable; STOP";tput sgr0')
WRITE(*,*)"======================================"
WRITE(*,*)" > Elastic Stability Conditions: Unstable; STOP"
WRITE(*, *)" > Elastic Stability Conditions: Unstable; STOP"
WRITE(99,*)" > Elastic Stability Conditions: Unstable; STOP"
STOP
END IF
Expand Down
28 changes: 17 additions & 11 deletions soc/Makefile
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Original file line number Diff line number Diff line change
Expand Up @@ -33,39 +33,45 @@ EXECNAME1 = dat2wrl.x
EXECNAME2 = dat2agr.x
EXECNAME3 = dat2gnu.x
EXECNAME4 = dens_lapw
EXECNAME4 = dat2html.x

EXEC = $(DESTDIR)$(EXECNAME)
EXEC = $(DESTDIR)$(EXECNAME)
EXEC1 = $(DESTDIR)$(EXECNAME1)
EXEC2 = $(DESTDIR)$(EXECNAME2)
EXEC3 = $(DESTDIR)$(EXECNAME3)
EXEC4 = $(DESTDIR)$(EXECNAME4)
EXEC5 = $(DESTDIR)$(EXECNAME4)

OBJS = Eatools_main.o Eatools_2Dyoung.o Eatools_2Dpoisson.o Eatools_2Dshear.o \
Eatools_2DMaxMin.o Eatools_2Danalyz.o Eatools_2D_proelast.o Eatools_2dPL.o \
Eatools_3dPLbul.o Eatools_3dPLpoi.o Eatools_3dPLyou.o Eatools_hkl.o Eatools_cijinv.o \
Eatools_cijinv2D.o Eatools_poi.o Eatools_so.o Eatools_2dcal.o Eatools_2dPLv2.o Eatools_aniso.o \
Eatools_3dPLcom.o Eatools_stability.o Eatools_db.o Eatools_3dPLsh.o Eatools_ang2car.o Eatools_dsyec3.o \
Eatools_dutester.o Eatools_proelast.o Eatools_sh.o Eatools_welc.o Eatools_pugh.o Eatools_3dPLpugh.o Eatools_hardness.o \
Eatools_wave_start.o Eatools_wave_vgvf.o Eatools_wave_rot.o Eatools_wave_cal.o Eatools_wave_main.o Eatools_2dcal_wave.o Eatools_2Dadv.o
Eatools_dutester.o Eatools_proelast.o Eatools_sh.o Eatools_welc.o Eatools_pugh.o Eatools_3dPLpugh.o Eatools_hardness.o \
Eatools_wave_start.o Eatools_wave_vgvf.o Eatools_wave_rot.o Eatools_wave_cal.o Eatools_wave_main.o Eatools_2dcal_wave.o Eatools_2Dadv.o Eatools_api.o
OBJS1 = wrl_calylm.o wrl_colorsign.o wrl_end.o wrl_main.o \
wrl_mesh.o wrl_shape.o wrl_spherappear.o wrl_spher.o wrl_start.o wrl_setcolor.o
OBJS2 = agr_autoset.f90 agr_curvef.f90 agr_main.f90 agr_minmax.f90 \
agr_polar.f90 agr_setplot.f90 agr_start.f90 agr_winend.f90 agr_win.f90 agr_fzero.o
OBJS3 = gnu_main.o gnu_subs.o gnu_3dmap.o gnu_copyri.o
OBJS4 = rho_main.o rho_mass.o
OBJS4 = rho_main.o rho_mass.o
OBJS5 = html_colorscale.o html_gerdata.o html_scord.o html_strace.o html_elayout.o html_main.o html_setpare.o html_swin.o \
html_etrace.o html_mincord.o html_stitle.o html_gerdata_velop.o html_gerdata_velog.o

$(EXEC): $(OBJS) $(OBJS1) $(OBJS2) $(OBJS3) $(OBJS4) Makefile

$(EXEC): $(OBJS) $(OBJS1) $(OBJS2) $(OBJS3) $(OBJS4) $(OBJS5) Makefile
$(FC) -o $(EXEC) $(OBJS) $(FOPT) $(LDFLAGS)
@echo Eatools_lapw Created
@echo Eatools.x Created
$(FC) -o $(EXEC1) $(OBJS1) $(FOPT) $(LDFLAGS)
@echo dat2wrl_lapw Created
@echo dat2wrl.x Created
$(FC) -o $(EXEC2) $(OBJS2) $(FOPT) $(LDFLAGS)
@echo dat2agr_lapw Created
@echo dat2agr.x Created
$(FC) -o $(EXEC3) $(OBJS3) $(FOPT) $(LDFLAGS)
@echo dat2gnu_lapw Created
@echo dat2gnu.x Created
$(FC) -o $(EXEC4) $(OBJS4) $(FOPT) $(LDFLAGS)
@echo dens_lapw Created

@echo dens. Created
$(FC) -o $(EXEC5) $(OBJS5) $(FOPT) $(LDFLAGS)
@echo dat2html.x Created
.SUFFIXES: .o .f90

.f90.o :
Expand Down
26 changes: 26 additions & 0 deletions soc/run_path.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -63,4 +63,30 @@ enddo
EOF
echo

cat > Eatools_api.f90 << EOF
subroutine aip_get_online(mpid)
implicit none
character (len=175), dimension(17) :: char3
character (len=16) :: key,mpid
INTEGER :: i
key='32O9CtVDAwGz8UZk'
open(12, file="$s/api.bin")
open(13, file="aip.py")
do i=1,12
read(12,"(Z)") char3(i)
enddo
close(12)
write(13,"(A)") '#!/usr/bin/env python3'
write(13,"(3A)")"id_com='",trim(mpid),"'"
write(13,"(3A)") 'api_key= "',key,'"'
do i=2,12
write(13,"(A)")char3(i)
enddo
close(13)
End subroutine
EOF
echo

echo ${bold}The path was well documented${normal}

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