Merge pull request #8 from libefp2/flex

Flex

Author: slipchenko

CMakeLists.txt

@@ -2,10 +2,10 @@ cmake_minimum_required(VERSION 3.0)
 # project_VERSION* variables populated from project(... VERSION x.x.x) string
 cmake_policy(SET CMP0048 NEW)
 
-project(libefp VERSION 1.5.0 LANGUAGES C)
-set(libefp_AUTHORS "Ilya A. Kaliman")
+project(libefp VERSION 1.7.2 LANGUAGES C)
+set(libefp_AUTHORS "Ilya A. Kaliman, Lori A. Burns, Dmitry Morozov, Carlos H. Borca, Yen (Terri) Bui, Yongbin Kim, Lyudmila V. Slipchenko")
 set(libefp_DESCRIPTION "Parallel implementation of the Effective Fragment Potential method")
-set(libefp_URL "https://libefp.github.io/")
+set(libefp_URL "https://github.com/libefp2/libefp")
 set(libefp_LICENSE "BSD 2-clause")
 
 list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)

CONTRIBUTORS

@@ -5,5 +5,6 @@ Lori A. Burns
 Dmitry Morozov
 Carlos H. Borca
 Yen (Terri) Bui
+Yongbin Kim
 Lyudmila V. Slipchenko
 

Makefile

@@ -26,14 +26,16 @@ install: all
 	install -d $(PREFIX)/include
 	install -d $(PREFIX)/lib
 	install -d $(FRAGLIB)/databases
+	install -d $(FRAGLIB)/flex_efp_protein
 	install -m 0755 efpmd/src/efpmd $(PREFIX)/bin
-	install -m 0755 efpmd/tools/cubegen.pl $(PREFIX)/bin
-	install -m 0755 efpmd/tools/trajectory.pl $(PREFIX)/bin
+	install -m 0644 tools/* $(PREFIX)/bin
 	install -m 0644 src/efp.h $(PREFIX)/include
 	install -m 0644 src/libefp.a $(PREFIX)/lib
 	install -m 0644 fraglib/*.efp $(FRAGLIB)
 	install -m 0644 fraglib/makefp.inp $(FRAGLIB)
 	install -m 0644 fraglib/databases/* $(FRAGLIB)/databases
+	install -m 0644 fraglib/flex_efp_protein/* $(FRAGLIB)/flex_efp_protein
+
 
 dist:
 	git archive --format=tar.gz --prefix=libefp/ -o libefp.tar.gz HEAD

fraglib/flex_efp_protein/README.md

@@ -0,0 +1,6 @@
+## Amino acid parameters as published 
+
+aa_flex_params_631Gd.tar.gz : parameters in 6-31G(d) basis
+aa_flex_params_631Gd-631+G3df2p.tar.gz: parameters in a hybrid 6-31G(d) / 6-31-+G(3df,2p) basis (diffuse functions on H atoms only)
+aa_flex_params_631Gd-6311++G3df2p.tar.gz: parameters in a hybrid 6-31G(d) / 6-311++G(3df,2p) basis (standard hybrid basis)
+

fraglib/flex_efp_protein/aa_flex_params_631Gd-631+G3df2p.tar.gz

@@ -1728,7 +1728,7 @@ efp_banner(void)
 		"  - Kaliman and Slipchenko, JCC 2015.\n"
 		"    DOI: http://dx.doi.org/10.1002/jcc.23772\n"
 		"\n"
-		"Project web site: https://libefp.github.io/\n";
+		"Project web site: https://github.com/libefp2/libefp/\n";
 
 	return banner;
 }

fraglib/flex_efp_protein/aa_flex_params_631Gd-6311++G3df2p.tar.gz

@@ -40,7 +40,7 @@ extern "C" {
 #endif
 
 /** Version string. */
-#define LIBEFP_VERSION_STRING "1.5.0"
+#define LIBEFP_VERSION_STRING "1.7.2"
 
 /** Result of an operation. */
 enum efp_result {

fraglib/flex_efp_protein/aa_flex_params_631Gd.tar.gz

@@ -1,3 +1,5 @@
 ## Scripts and tools
 
 Flexible_V5.py: flexible EFP script by Yongbin Kim
+
+create_hybrid_basis.py: generates a hybrid-basis potential from two original potentials in different basis sets; first (small) basis: elec, elec screening; second (large) basis: pol, disp, exrep, by Yongbin Kim