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Port details
nwchem High-performance computational chemistry software
6.8.1.20181107 science on this many watch lists=0 search for ports that depend on this port Find issues related to this port Report an issue related to this port
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 23 Aug 2018 22:00:47
License: ECL20
NWChem aims to provide its users with computational chemistry tools that are
scalable both in their ability to treat large scientific computational chemistry
problems efficiently, and in their use of available parallel computing resources
from high-performance parallel supercomputers to conventional workstation
clusters.

NWChem software can handle:
* Biomolecules, nanostructures, and solid-state
* From quantum to classical, and all combinations
* Ground and excited-states
* Gaussian basis functions or plane-waves
* Scaling from one to thousands of processors
* Properties and relativistic effects 

WWW: http://www.nwchem-sw.org/index.php/Main_Page
SVNWeb : Homepage : PortsMon
    Pseudo-pkg-plist information, but much better, from make generate-plist
    Expand this list (1441 items)
  1. /usr/local/share/licenses/nwchem-6.8.1.20181107/catalog.mk
  2. /usr/local/share/licenses/nwchem-6.8.1.20181107/LICENSE
  3. /usr/local/share/licenses/nwchem-6.8.1.20181107/ECL20
  4. bin/nwchem
  5. etc/nwchemrc
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  822. share/nwchem/libraries/crenbl_ecp
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  1108. share/nwchem/libraryps/HGH_LDA/N
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  1110. share/nwchem/libraryps/HGH_LDA/Nb
  1111. share/nwchem/libraryps/HGH_LDA/Nd
  1112. share/nwchem/libraryps/HGH_LDA/Ne
  1113. share/nwchem/libraryps/HGH_LDA/Ni
  1114. share/nwchem/libraryps/HGH_LDA/O
  1115. share/nwchem/libraryps/HGH_LDA/Os
  1116. share/nwchem/libraryps/HGH_LDA/P
  1117. share/nwchem/libraryps/HGH_LDA/Pb
  1118. share/nwchem/libraryps/HGH_LDA/Pd
  1119. share/nwchem/libraryps/HGH_LDA/Pm
  1120. share/nwchem/libraryps/HGH_LDA/Po
  1121. share/nwchem/libraryps/HGH_LDA/Pr
  1122. share/nwchem/libraryps/HGH_LDA/Pt
  1123. share/nwchem/libraryps/HGH_LDA/Rb
  1124. share/nwchem/libraryps/HGH_LDA/Re
  1125. share/nwchem/libraryps/HGH_LDA/Rh
  1126. share/nwchem/libraryps/HGH_LDA/Rn
  1127. share/nwchem/libraryps/HGH_LDA/Ru
  1128. share/nwchem/libraryps/HGH_LDA/S
  1129. share/nwchem/libraryps/HGH_LDA/Sb
  1130. share/nwchem/libraryps/HGH_LDA/Sc
  1131. share/nwchem/libraryps/HGH_LDA/Se
  1132. share/nwchem/libraryps/HGH_LDA/Si
  1133. share/nwchem/libraryps/HGH_LDA/Sm
  1134. share/nwchem/libraryps/HGH_LDA/Sn
  1135. share/nwchem/libraryps/HGH_LDA/Sr
  1136. share/nwchem/libraryps/HGH_LDA/Ta
  1137. share/nwchem/libraryps/HGH_LDA/Tc
  1138. share/nwchem/libraryps/HGH_LDA/Te
  1139. share/nwchem/libraryps/HGH_LDA/Ti
  1140. share/nwchem/libraryps/HGH_LDA/Tl
  1141. share/nwchem/libraryps/HGH_LDA/V
  1142. share/nwchem/libraryps/HGH_LDA/W
  1143. share/nwchem/libraryps/HGH_LDA/Xe
  1144. share/nwchem/libraryps/HGH_LDA/Y
  1145. share/nwchem/libraryps/HGH_LDA/Zn
  1146. share/nwchem/libraryps/HGH_LDA/Zr
  1147. share/nwchem/libraryps/Spin_Orbit/U
  1148. share/nwchem/libraryps/TETER/Ga
  1149. share/nwchem/libraryps/TETER/N
  1150. share/nwchem/libraryps/TM/Ag
  1151. share/nwchem/libraryps/TM/Al
  1152. share/nwchem/libraryps/TM/Ar
  1153. share/nwchem/libraryps/TM/As
  1154. share/nwchem/libraryps/TM/At
  1155. share/nwchem/libraryps/TM/Au
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  1161. share/nwchem/libraryps/TM/C
  1162. share/nwchem/libraryps/TM/Ca
  1163. share/nwchem/libraryps/TM/Cd
  1164. share/nwchem/libraryps/TM/Cl
  1165. share/nwchem/libraryps/TM/Co
  1166. share/nwchem/libraryps/TM/Cr
  1167. share/nwchem/libraryps/TM/Cs
  1168. share/nwchem/libraryps/TM/Cu
  1169. share/nwchem/libraryps/TM/F
  1170. share/nwchem/libraryps/TM/Fe
  1171. share/nwchem/libraryps/TM/Fr
  1172. share/nwchem/libraryps/TM/Ga
  1173. share/nwchem/libraryps/TM/Gd
  1174. share/nwchem/libraryps/TM/Ge
  1175. share/nwchem/libraryps/TM/H
  1176. share/nwchem/libraryps/TM/He
  1177. share/nwchem/libraryps/TM/Hf
  1178. share/nwchem/libraryps/TM/Hg
  1179. share/nwchem/libraryps/TM/I
  1180. share/nwchem/libraryps/TM/In
  1181. share/nwchem/libraryps/TM/Ir
  1182. share/nwchem/libraryps/TM/K
  1183. share/nwchem/libraryps/TM/Kr
  1184. share/nwchem/libraryps/TM/La
  1185. share/nwchem/libraryps/TM/Li
  1186. share/nwchem/libraryps/TM/Mg
  1187. share/nwchem/libraryps/TM/Mn
  1188. share/nwchem/libraryps/TM/Mo
  1189. share/nwchem/libraryps/TM/N
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  1191. share/nwchem/libraryps/TM/Nb
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  1199. share/nwchem/libraryps/TM/Po
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  1213. share/nwchem/libraryps/TM/Sn
  1214. share/nwchem/libraryps/TM/Sr
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  1217. share/nwchem/libraryps/TM/Te
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  1220. share/nwchem/libraryps/TM/U
  1221. share/nwchem/libraryps/TM/V
  1222. share/nwchem/libraryps/TM/W
  1223. share/nwchem/libraryps/TM/Xe
  1224. share/nwchem/libraryps/TM/Y
  1225. share/nwchem/libraryps/TM/Zn
  1226. share/nwchem/libraryps/TM/Zr
  1227. share/nwchem/libraryps/development_psps/Ac
  1228. share/nwchem/libraryps/development_psps/Ag
  1229. share/nwchem/libraryps/development_psps/Am
  1230. share/nwchem/libraryps/development_psps/Bh
  1231. share/nwchem/libraryps/development_psps/Bk
  1232. share/nwchem/libraryps/development_psps/Ce
  1233. share/nwchem/libraryps/development_psps/Cf
  1234. share/nwchem/libraryps/development_psps/Cm
  1235. share/nwchem/libraryps/development_psps/Cn
  1236. share/nwchem/libraryps/development_psps/Cu
  1237. share/nwchem/libraryps/development_psps/Db
  1238. share/nwchem/libraryps/development_psps/Ds
  1239. share/nwchem/libraryps/development_psps/Dy
  1240. share/nwchem/libraryps/development_psps/Er
  1241. share/nwchem/libraryps/development_psps/Es
  1242. share/nwchem/libraryps/development_psps/Eu
  1243. share/nwchem/libraryps/development_psps/Fe
  1244. share/nwchem/libraryps/development_psps/Fm
  1245. share/nwchem/libraryps/development_psps/Gd
  1246. share/nwchem/libraryps/development_psps/Ho
  1247. share/nwchem/libraryps/development_psps/Hs
  1248. share/nwchem/libraryps/development_psps/La
  1249. share/nwchem/libraryps/development_psps/Lr
  1250. share/nwchem/libraryps/development_psps/Lu
  1251. share/nwchem/libraryps/development_psps/Md
  1252. share/nwchem/libraryps/development_psps/Mt
  1253. share/nwchem/libraryps/development_psps/Nd
  1254. share/nwchem/libraryps/development_psps/No
  1255. share/nwchem/libraryps/development_psps/Np
  1256. share/nwchem/libraryps/development_psps/Pa
  1257. share/nwchem/libraryps/development_psps/Pm
  1258. share/nwchem/libraryps/development_psps/Pr
  1259. share/nwchem/libraryps/development_psps/Pt
  1260. share/nwchem/libraryps/development_psps/Pu
  1261. share/nwchem/libraryps/development_psps/Rf
  1262. share/nwchem/libraryps/development_psps/Rg
  1263. share/nwchem/libraryps/development_psps/Ru
  1264. share/nwchem/libraryps/development_psps/Sg
  1265. share/nwchem/libraryps/development_psps/Sm
  1266. share/nwchem/libraryps/development_psps/Tb
  1267. share/nwchem/libraryps/development_psps/Th
  1268. share/nwchem/libraryps/development_psps/Tm
  1269. share/nwchem/libraryps/development_psps/U
  1270. share/nwchem/libraryps/development_psps/V
  1271. share/nwchem/libraryps/development_psps/Yb
  1272. share/nwchem/libraryps/library1/Al
  1273. share/nwchem/libraryps/library1/As
  1274. share/nwchem/libraryps/library1/Au
  1275. share/nwchem/libraryps/library1/B
  1276. share/nwchem/libraryps/library1/Be
  1277. share/nwchem/libraryps/library1/C
  1278. share/nwchem/libraryps/library1/Cl
  1279. share/nwchem/libraryps/library1/Cu
  1280. share/nwchem/libraryps/library1/Fe
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  1283. share/nwchem/libraryps/library1/H
  1284. share/nwchem/libraryps/library1/K
  1285. share/nwchem/libraryps/library1/Li
  1286. share/nwchem/libraryps/library1/Mg
  1287. share/nwchem/libraryps/library1/N
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  1289. share/nwchem/libraryps/library1/O
  1290. share/nwchem/libraryps/library1/P
  1291. share/nwchem/libraryps/library1/Pb
  1292. share/nwchem/libraryps/library1/Pt
  1293. share/nwchem/libraryps/library1/Ru
  1294. share/nwchem/libraryps/library1/S
  1295. share/nwchem/libraryps/library1/Si
  1296. share/nwchem/libraryps/library1/Sr
  1297. share/nwchem/libraryps/library1/Ti
  1298. share/nwchem/libraryps/library1/Zn
  1299. share/nwchem/libraryps/library2/Al_basis
  1300. share/nwchem/libraryps/library2/C_basis
  1301. share/nwchem/libraryps/library2/Cl_basis
  1302. share/nwchem/libraryps/library2/Fe_basis
  1303. share/nwchem/libraryps/library2/Fe_basis.big
  1304. share/nwchem/libraryps/library2/H_basis
  1305. share/nwchem/libraryps/library2/O_basis
  1306. share/nwchem/libraryps/library2/Sc_basis
  1307. share/nwchem/libraryps/library2/V_basis
  1308. share/nwchem/libraryps/ofpw_default/Al
  1309. share/nwchem/libraryps/ofpw_default/As
  1310. share/nwchem/libraryps/ofpw_default/Ga
  1311. share/nwchem/libraryps/ofpw_default/In
  1312. share/nwchem/libraryps/ofpw_default/Mg
  1313. share/nwchem/libraryps/ofpw_default/P
  1314. share/nwchem/libraryps/ofpw_default/Sb
  1315. share/nwchem/libraryps/ofpw_default/Si
  1316. share/nwchem/libraryps/paw_default/Al
  1317. share/nwchem/libraryps/paw_default/Al.bak
  1318. share/nwchem/libraryps/paw_default/B
  1319. share/nwchem/libraryps/paw_default/C
  1320. share/nwchem/libraryps/paw_default/Ca
  1321. share/nwchem/libraryps/paw_default/Cl
  1322. share/nwchem/libraryps/paw_default/Co
  1323. share/nwchem/libraryps/paw_default/Cr
  1324. share/nwchem/libraryps/paw_default/Cu
  1325. share/nwchem/libraryps/paw_default/Er
  1326. share/nwchem/libraryps/paw_default/F
  1327. share/nwchem/libraryps/paw_default/Fe
  1328. share/nwchem/libraryps/paw_default/H
  1329. share/nwchem/libraryps/paw_default/Mg
  1330. share/nwchem/libraryps/paw_default/Mn
  1331. share/nwchem/libraryps/paw_default/N
  1332. share/nwchem/libraryps/paw_default/Ni
  1333. share/nwchem/libraryps/paw_default/O
  1334. share/nwchem/libraryps/paw_default/S
  1335. share/nwchem/libraryps/paw_default/Sc
  1336. share/nwchem/libraryps/paw_default/Si
  1337. share/nwchem/libraryps/paw_default/Ti
  1338. share/nwchem/libraryps/paw_default/U
  1339. share/nwchem/libraryps/paw_default/V
  1340. share/nwchem/libraryps/paw_default/Zn
  1341. share/nwchem/libraryps/pspw_default/Ag
  1342. share/nwchem/libraryps/pspw_default/Al
  1343. share/nwchem/libraryps/pspw_default/Ar
  1344. share/nwchem/libraryps/pspw_default/As
  1345. share/nwchem/libraryps/pspw_default/At
  1346. share/nwchem/libraryps/pspw_default/Au
  1347. share/nwchem/libraryps/pspw_default/B
  1348. share/nwchem/libraryps/pspw_default/Ba
  1349. share/nwchem/libraryps/pspw_default/Be
  1350. share/nwchem/libraryps/pspw_default/Bi
  1351. share/nwchem/libraryps/pspw_default/Br
  1352. share/nwchem/libraryps/pspw_default/Br.old
  1353. share/nwchem/libraryps/pspw_default/C
  1354. share/nwchem/libraryps/pspw_default/Ca
  1355. share/nwchem/libraryps/pspw_default/Cd
  1356. share/nwchem/libraryps/pspw_default/Cl
  1357. share/nwchem/libraryps/pspw_default/Cm
  1358. share/nwchem/libraryps/pspw_default/Co
  1359. share/nwchem/libraryps/pspw_default/Cr
  1360. share/nwchem/libraryps/pspw_default/Cs
  1361. share/nwchem/libraryps/pspw_default/Cu
  1362. share/nwchem/libraryps/pspw_default/Eu
  1363. share/nwchem/libraryps/pspw_default/Eu.f_in_core
  1364. share/nwchem/libraryps/pspw_default/F
  1365. share/nwchem/libraryps/pspw_default/Fe
  1366. share/nwchem/libraryps/pspw_default/Fr
  1367. share/nwchem/libraryps/pspw_default/Ga
  1368. share/nwchem/libraryps/pspw_default/Ga.withsemicore
  1369. share/nwchem/libraryps/pspw_default/Gd
  1370. share/nwchem/libraryps/pspw_default/Ge
  1371. share/nwchem/libraryps/pspw_default/H
  1372. share/nwchem/libraryps/pspw_default/H^
  1373. share/nwchem/libraryps/pspw_default/He
  1374. share/nwchem/libraryps/pspw_default/Hf
  1375. share/nwchem/libraryps/pspw_default/Hg
  1376. share/nwchem/libraryps/pspw_default/I
  1377. share/nwchem/libraryps/pspw_default/In
  1378. share/nwchem/libraryps/pspw_default/Ir
  1379. share/nwchem/libraryps/pspw_default/K
  1380. share/nwchem/libraryps/pspw_default/Kr
  1381. share/nwchem/libraryps/pspw_default/La
  1382. share/nwchem/libraryps/pspw_default/Li
  1383. share/nwchem/libraryps/pspw_default/Mg
  1384. share/nwchem/libraryps/pspw_default/Mn
  1385. share/nwchem/libraryps/pspw_default/Mo
  1386. share/nwchem/libraryps/pspw_default/N
  1387. share/nwchem/libraryps/pspw_default/N.new
  1388. share/nwchem/libraryps/pspw_default/N.old
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  1390. share/nwchem/libraryps/pspw_default/Nb
  1391. share/nwchem/libraryps/pspw_default/Ne
  1392. share/nwchem/libraryps/pspw_default/Ni
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  1394. share/nwchem/libraryps/pspw_default/O
  1395. share/nwchem/libraryps/pspw_default/O^
  1396. share/nwchem/libraryps/pspw_default/Os
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  1398. share/nwchem/libraryps/pspw_default/Pb
  1399. share/nwchem/libraryps/pspw_default/Pb.withd
  1400. share/nwchem/libraryps/pspw_default/Pd
  1401. share/nwchem/libraryps/pspw_default/Po
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  1404. share/nwchem/libraryps/pspw_default/Pu.old
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  1410. share/nwchem/libraryps/pspw_default/Rh
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  1414. share/nwchem/libraryps/pspw_default/Sb
  1415. share/nwchem/libraryps/pspw_default/Sc
  1416. share/nwchem/libraryps/pspw_default/Se
  1417. share/nwchem/libraryps/pspw_default/Si
  1418. share/nwchem/libraryps/pspw_default/Sn
  1419. share/nwchem/libraryps/pspw_default/Sr
  1420. share/nwchem/libraryps/pspw_default/Ta
  1421. share/nwchem/libraryps/pspw_default/Tc
  1422. share/nwchem/libraryps/pspw_default/Te
  1423. share/nwchem/libraryps/pspw_default/Th
  1424. share/nwchem/libraryps/pspw_default/Th.old
  1425. share/nwchem/libraryps/pspw_default/Ti
  1426. share/nwchem/libraryps/pspw_default/Tl
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  1428. share/nwchem/libraryps/pspw_default/V
  1429. share/nwchem/libraryps/pspw_default/W
  1430. share/nwchem/libraryps/pspw_default/Xe
  1431. share/nwchem/libraryps/pspw_default/Y
  1432. share/nwchem/libraryps/pspw_default/Zn
  1433. share/nwchem/libraryps/pspw_default/Zn.old
  1434. share/nwchem/libraryps/pspw_default/Zr
  1435. share/nwchem/libraryps/pspw_new/Br
  1436. share/nwchem/libraryps/pspw_new/Cr
  1437. share/nwchem/libraryps/pspw_new/Cu
  1438. share/nwchem/libraryps/pspw_new/Fe
  1439. share/nwchem/libraryps/pspw_new/Mn
  1440. share/nwchem/libraryps/pspw_old/Cr
  1441. share/nwchem/libraryps/pspw_old/Fe
  1442. Collapse this list.

To install the port: cd /usr/ports/science/nwchem/ && make install clean
To add the package: pkg install nwchem

PKGNAME: nwchem

distinfo:

TIMESTAMP = 1541645398
SHA256 (nwchemgit-nwchem-6.8.1.20181107-master-oct22_2018-21-gd3913ef8b_GH0.tar.gz) = d496c76782299224ce42e944c69df6b5b1a8b1b9a20b18bacd7045c6228e9571
SIZE (nwchemgit-nwchem-6.8.1.20181107-master-oct22_2018-21-gd3913ef8b_GH0.tar.gz) = 166929038


NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.

Build dependencies:
  1. bash : shells/bash
  2. gfortran7 : lang/gcc7
  3. gmake : devel/gmake
  4. as : devel/binutils
Runtime dependencies:
  1. gfortran7 : lang/gcc7
Library dependencies:
  1. libblas.so : math/blas
  2. libga.so : devel/ga
  3. libmpich.so : net/mpich

This port is required by:

for Run * - deleted ports are only shown under the This port is required by section. It was harder to do for the Required section. Perhaps later...
Configuration Options
     No options to configure

USES:
fortran gmake  shebangfix

Master Sites:
  1. https://codeload.github.com/nwchemgit/nwchem/tar.gz/master-oct22_2018-21-gd3913ef8b?dummy=/

Number of commits found: 12

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
10 Nov 2018 08:01:16
Original commit files touched by this commit  6.8.1.20181107
Revision:484592
yuri search for other commits by this committer
science/nwchem: Fix build on 32-bit systems

It requires perl on 32-bit systems, and requires gfortran command alias.
08 Nov 2018 22:41:50
Original commit files touched by this commit  6.8.1.20181107
Revision:484483
yuri search for other commits by this committer
science/nwchem: Unbreak on i386: use NWCHEM_TARGET=LINUX on 32-bit architectures

Based on the advise of the upstream devs.
08 Nov 2018 06:29:13
Original commit files touched by this commit  6.8.1.20181107
Revision:484428
yuri search for other commits by this committer
science/nwchem: Update to the latest revision: 6.8.1-release-144 ->
6.8.1.20181107
09 Oct 2018 01:28:07
Original commit files touched by this commit  6.8.1.r.144
Revision:481591
yuri search for other commits by this committer
science/nwchem: Update 6.8.1-release-94 -> 6.8.1-release-144

They fixed the bug that external LDFLAGS weren't used.
06 Oct 2018 04:12:12
Original commit files touched by this commit  6.8.1.r.94_5
Revision:481313
yuri search for other commits by this committer
science/nwchem: Remove the wrapper script with LD_PRELOAD, achieve the same by
properly passing LDFLAGS to the link command

Also remove one unnecessary file that comes with the .orig suffix.
22 Sep 2018 16:36:38
Original commit files touched by this commit  6.8.1.r.94_4
Revision:480395
yuri search for other commits by this committer
Change 20 ports from net/mpich2 to net/mpich

mpich2 is the obsolete version 2.x, mpich is at the current version 3.x

Ports:
math/scalapack science/nwchem science/quantum-espresso science/qmcpack
science/madness
science/qbox science/openmx science/jdftx science/fleur science/libgridxc
science/mdynamix science/lm science/dftbplus science/py-gpaw devel/ga
math/elpa net/charm science/gromacs math/pari math/arpack-ng-mpich
01 Sep 2018 18:39:48
Original commit files touched by this commit  6.8.1.r.94_3
Revision:478714
yuri search for other commits by this committer
science/nwchem: Add build-time python dependency
25 Aug 2018 06:36:26
Original commit files touched by this commit  6.8.1.r.94_2
Revision:478004
yuri search for other commits by this committer
science/nwchem: Add forgotten files
24 Aug 2018 08:05:04
Original commit files touched by this commit  6.8.1.r.94_2
Revision:477946
yuri search for other commits by this committer
science/nwchem: Add additional build steps and environment variables

Otherwise the binary fails for some testcases.

Reported by:	upstream maintainer, user edoapra on github
23 Aug 2018 22:10:11
Original commit files touched by this commit  6.8.1.r.94_1
Revision:477929
yuri search for other commits by this committer
science/nwchem: Fix the mistake in handling the config file
23 Aug 2018 22:01:26
Original commit files touched by this commit  6.8.1.r.94
Revision:477928
yuri search for other commits by this committer
science/nwchem: Fix typo
23 Aug 2018 22:00:33
Original commit files touched by this commit  6.8.1.r.94
Revision:477927
yuri search for other commits by this committer
New port: science/nwchem: High-performance computational chemistry sotware

Number of commits found: 12

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gitlab-ceNov 20
powerdnsNov 19
powerdns-recursor*Nov 19
powerdns-recursor40*Nov 19
asterisk15Nov 14
asterisk16Nov 14
linux-flashplayerNov 13
kio-extrasNov 12
opensslNov 12
openjpeg*Nov 11
patch*Nov 11
libressl*Nov 10
libressl-devel*Nov 10
openssl-devel*Nov 10
openssl111*Nov 10

14 vulnerabilities affecting 141 ports have been reported in the past 14 days

* - modified, not new

All vulnerabilities

Last updated:
2018-11-20 15:43:29


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Calculated hourly:
Port count 36091
Broken 119
Deprecated 605
Ignore 384
Forbidden 3
Restricted 162
No CDROM 74
Vulnerable 40
Expired 6
Set to expire 578
Interactive 0
new 24 hours 14
new 48 hours27
new 7 days43
new fortnight65
new month141

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