comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-29 06:35:39 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

removed gapsssssss references

Browse source
This commit is contained in:
Edoardo Apra 2005-07-21 01:10:44 +00:00
parent 277677a1e8
commit 0394943334
2 changed files with 7 additions and 10 deletions
Download patch file Download diff file Expand all files Collapse all files

4
INSTALL
View file

@ -1,5 +1,5 @@
====================================================
$Id: INSTALL,v 1.72 2005-07-21 01:06:02 edo Exp $
$Id: INSTALL,v 1.73 2005-07-21 01:10:41 edo Exp $
----------------------------------------------------
GUIDE TO INSTALLING NWChem
@ -219,7 +219,7 @@ BASIC BUILD INSTRUCTIONS:
% make nwchem_config
Combinations of these tags are allowed. For example,
% setenv NWCHEM_MODULES "all gapss python"
% setenv NWCHEM_MODULES "all python"
will build the union of these three module identifiers.
6) If your NWCHEM_TARGET is CRAY-T3E or cray-sv2, perform the

13
src/config/make_nwchem_config
View file

@ -9,7 +9,7 @@
# NWCHEM_TOP "
# NWCHEM_TARGET "
#
# $Id: make_nwchem_config,v 1.204 2005-07-20 20:44:43 marat Exp $
# $Id: make_nwchem_config,v 1.205 2005-07-21 01:10:44 edo Exp $
#-----------------------------------------------------------------------------
# These are the directories required to build the various high-level
# computational modules for NWChem. They are built after the core
@ -18,7 +18,7 @@
KNOWN_MODULE_SUBDIRS = NWints atomscf ddscf develop gradients moints nwdft \
rimp2 stepper driver dftgrad scfaux cphf ccsd vib mcscf prepar \
esp hessian plane_wave selci dplot mp2_grad oimp2 qhop\
property gapss nwpw fft rimp2_grad python analyz nwmd cafe space \
property nwpw fft rimp2_grad python analyz nwmd cafe space \
drdy vscf uccsdt qmmm qmd etrans tddft tce geninterface bq cons \
perfm neb
@ -28,7 +28,7 @@ KNOWN_MODULE_SUBDIRS = NWints atomscf ddscf develop gradients moints nwdft \
KNOWN_MODULE_LIBS = -ltest -lccsd -lmcscf -lselci -lmp2 -lmoints \
-lstepper -ldriver -ldftgrad -lplnwv -lnwdft -lgradients \
-lcphf -lscfaux -lgapss -lesp -lddscf -lguess -lhessian \
-lcphf -lscfaux -lesp -lddscf -lguess -lhessian \
-lvib -lnwcutil -lrimp2g -lrimp2 -lproperty -lnwints \
-lprepar -lnwmd -lnwpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop\
-lpfft -ldplot -loimp2 -lpython -ldrdy -lvscf -lqmmm -lqmd -letrans\
@ -65,7 +65,7 @@ MODULES := $(NWCHEM_MODULES)
EXPANSIONS = all qm md argos alldev pnnl pnnldev
EXP_all = $(filter-out uccsdt python develop gapss oimp2 scfaux plane_wave rimp2_grad vscf geninterface,$(KNOWN_MODULE_SUBDIRS) )
EXP_all = $(filter-out uccsdt python develop oimp2 scfaux plane_wave rimp2_grad vscf geninterface,$(KNOWN_MODULE_SUBDIRS) )
EXP_pnnl = $(EXP_all) python
EXP_alldev = develop $(EXP_all)
EXP_pnnldev = develop $(EXP_pnnl)
@ -81,7 +81,7 @@ EXP_argos = prepar analyz
EXP_md = prepar nwmd analyz
EXP_venus = NWints atomscf ddscf gradients moints nwdft rimp2 hessian \
ccsd vib property dftgrad mp2_grad geninterface
EXP_qmmm = $(filter-out hessian tce uccsdt python develop gapss oimp2 scfaux plane_wave rimp2_grad vscf geninterface,$(KNOWN_MODULE_SUBDIRS) )
EXP_qmmm = $(filter-out hessian tce uccsdt python develop oimp2 scfaux plane_wave rimp2_grad vscf geninterface,$(KNOWN_MODULE_SUBDIRS) )
# Check each expansion
@ -116,7 +116,6 @@ endif
# will be hard to generate automatically.
MODULES := $(patsubst geninterface,geninterface,$(MODULES) )
MODULES := $(patsubst gapss,gapss atomscf nwdft ddscf NWints,$(MODULES) )
MODULES := $(patsubst property,property ddscf,$(MODULES) )
@ -194,7 +193,6 @@ MOD_LIBS := $(patsubst ccsd,-lccsd,$(MOD_LIBS) )
MOD_LIBS := $(patsubst mcscf,-lmcscf,$(MOD_LIBS) )
MOD_LIBS := $(patsubst moints,-lmoints,$(MOD_LIBS) )
MOD_LIBS := $(patsubst nwdft,-lnwdft,$(MOD_LIBS) )
MOD_LIBS := $(patsubst gapss,-lgapss,$(MOD_LIBS) )
MOD_LIBS := $(patsubst rimp2,-lrimp2,$(MOD_LIBS) )
MOD_LIBS := $(patsubst rimp2_grad,-lrimp2g,$(MOD_LIBS) )
MOD_LIBS := $(patsubst oimp2,-loimp2,$(MOD_LIBS) )
@ -247,7 +245,6 @@ STUBROUTINES := $(patsubst ccsd,ccsd ccsd_input,$(STUBROUTINES) )
STUBROUTINES := $(patsubst mcscf,mcscf mcscf_input,$(STUBROUTINES) )
STUBROUTINES := $(patsubst moints,atwtest direct_mp2 moints_full,$(STUBROUTINES) )
STUBROUTINES := $(patsubst nwdft,nwdft xc_chktau dft_fitcd grid_cleanup dft_fitvc grid_quadv0_gen dft_input xc_quadv0_gen dft_energy sodft_energy,$(STUBROUTINES) )
STUBROUTINES := $(patsubst gapss,gapss gap_parse,$(STUBROUTINES) )
STUBROUTINES := $(patsubst rimp2,rimp2,$(STUBROUTINES) )
STUBROUTINES := $(patsubst rimp2_grad,rimp2g,$(STUBROUTINES) )
STUBROUTINES := $(patsubst oimp2,oimp2,$(STUBROUTINES) )